{"id":"https://openalex.org/W2083655694","doi":"https://doi.org/10.1021/ci000135o","title":"A Novel Formalism To Characterize the Degree of Unsaturation of Organic Molecules","display_name":"A Novel Formalism To Characterize the Degree of Unsaturation of Organic Molecules","publication_year":2001,"publication_date":"2001-05-12","ids":{"openalex":"https://openalex.org/W2083655694","doi":"https://doi.org/10.1021/ci000135o","mag":"2083655694","pmid":"https://pubmed.ncbi.nlm.nih.gov/11500105"},"language":"en","primary_location":{"id":"doi:10.1021/ci000135o","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci000135o","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Computer Sciences","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5015710987","display_name":"Martin Badertscher","orcid":null},"institutions":[{"id":"https://openalex.org/I55732556","display_name":"Arizona State University","ror":"https://ror.org/03efmqc40","country_code":"US","type":"education","lineage":["https://openalex.org/I55732556"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Martin Badertscher","raw_affiliation_strings":["Department of Organic Chemistry, Swiss Federal Institute of Technology (ETH), Universit\u00e4tstrasse 16, CH-8092 Z\u00fcrich, Switzerland, and Arizona State University, Tempe, Arizona 85287-1604"],"affiliations":[{"raw_affiliation_string":"Department of Organic Chemistry, Swiss Federal Institute of Technology (ETH), Universit\u00e4tstrasse 16, CH-8092 Z\u00fcrich, Switzerland, and Arizona State University, Tempe, Arizona 85287-1604","institution_ids":["https://openalex.org/I55732556"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069422027","display_name":"Kaspar Bischofberger","orcid":null},"institutions":[{"id":"https://openalex.org/I55732556","display_name":"Arizona State University","ror":"https://ror.org/03efmqc40","country_code":"US","type":"education","lineage":["https://openalex.org/I55732556"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kaspar Bischofberger","raw_affiliation_strings":["Department of Organic Chemistry, Swiss Federal Institute of Technology (ETH), Universit\u00e4tstrasse 16, CH-8092 Z\u00fcrich, Switzerland, and Arizona State University, Tempe, Arizona 85287-1604"],"affiliations":[{"raw_affiliation_string":"Department of Organic Chemistry, Swiss Federal Institute of Technology (ETH), Universit\u00e4tstrasse 16, CH-8092 Z\u00fcrich, Switzerland, and Arizona State University, Tempe, Arizona 85287-1604","institution_ids":["https://openalex.org/I55732556"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110356075","display_name":"Morton E. Munk","orcid":null},"institutions":[{"id":"https://openalex.org/I55732556","display_name":"Arizona State University","ror":"https://ror.org/03efmqc40","country_code":"US","type":"education","lineage":["https://openalex.org/I55732556"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Morton E. Munk","raw_affiliation_strings":["Department of Organic Chemistry, Swiss Federal Institute of Technology (ETH), Universit\u00e4tstrasse 16, CH-8092 Z\u00fcrich, Switzerland, and Arizona State University, Tempe, Arizona 85287-1604"],"affiliations":[{"raw_affiliation_string":"Department of Organic Chemistry, Swiss Federal Institute of Technology (ETH), Universit\u00e4tstrasse 16, CH-8092 Z\u00fcrich, Switzerland, and Arizona State University, Tempe, Arizona 85287-1604","institution_ids":["https://openalex.org/I55732556"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5065574589","display_name":"Ern\u00f6 Pretsch","orcid":"https://orcid.org/0000-0003-1298-0854"},"institutions":[{"id":"https://openalex.org/I55732556","display_name":"Arizona State University","ror":"https://ror.org/03efmqc40","country_code":"US","type":"education","lineage":["https://openalex.org/I55732556"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ern\u00f6 Pretsch","raw_affiliation_strings":["Department of Organic Chemistry, Swiss Federal Institute of Technology (ETH), Universit\u00e4tstrasse 16, CH-8092 Z\u00fcrich, Switzerland, and Arizona State University, Tempe, Arizona 85287-1604"],"affiliations":[{"raw_affiliation_string":"Department of Organic Chemistry, Swiss Federal Institute of Technology (ETH), Universit\u00e4tstrasse 16, CH-8092 Z\u00fcrich, Switzerland, and Arizona State University, Tempe, Arizona 85287-1604","institution_ids":["https://openalex.org/I55732556"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5015710987"],"corresponding_institution_ids":["https://openalex.org/I55732556"],"apc_list":null,"apc_paid":null,"fwci":1.0168,"has_fulltext":false,"cited_by_count":66,"citation_normalized_percentile":{"value":0.75563494,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"41","issue":"4","first_page":"889","last_page":"893"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T14303","display_name":"Polymer Synthesis and Characterization","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/2507","display_name":"Polymers and Plastics"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T14303","display_name":"Polymer Synthesis and Characterization","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/2507","display_name":"Polymers and Plastics"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11746","display_name":"Inorganic and Organometallic Chemistry","score":0.9976000189781189,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12327","display_name":"Various Chemistry Research Topics","score":0.9891999959945679,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/degree-of-unsaturation","display_name":"Degree of unsaturation","score":0.9806357622146606},{"id":"https://openalex.org/keywords/formalism","display_name":"Formalism (music)","score":0.8947734832763672},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.6922751665115356},{"id":"https://openalex.org/keywords/valence","display_name":"Valence (chemistry)","score":0.5271365642547607},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.510466456413269},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.44319018721580505},{"id":"https://openalex.org/keywords/organic-molecules","display_name":"Organic molecules","score":0.4405282735824585},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.34183114767074585},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.3399408459663391},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.3165299892425537},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.1669749617576599}],"concepts":[{"id":"https://openalex.org/C201268389","wikidata":"https://www.wikidata.org/wiki/Q905639","display_name":"Degree of unsaturation","level":2,"score":0.9806357622146606},{"id":"https://openalex.org/C73301696","wikidata":"https://www.wikidata.org/wiki/Q5469984","display_name":"Formalism (music)","level":3,"score":0.8947734832763672},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6922751665115356},{"id":"https://openalex.org/C168900304","wikidata":"https://www.wikidata.org/wiki/Q171407","display_name":"Valence (chemistry)","level":2,"score":0.5271365642547607},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.510466456413269},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.44319018721580505},{"id":"https://openalex.org/C2984497647","wikidata":"https://www.wikidata.org/wiki/Q174211","display_name":"Organic molecules","level":3,"score":0.4405282735824585},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.34183114767074585},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3399408459663391},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.3165299892425537},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1669749617576599},{"id":"https://openalex.org/C142362112","wikidata":"https://www.wikidata.org/wiki/Q735","display_name":"Art","level":0,"score":0.0},{"id":"https://openalex.org/C558565934","wikidata":"https://www.wikidata.org/wiki/Q2743","display_name":"Musical","level":2,"score":0.0},{"id":"https://openalex.org/C153349607","wikidata":"https://www.wikidata.org/wiki/Q36649","display_name":"Visual arts","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001896","descriptor_name":"Boron Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001896","descriptor_name":"Boron Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001896","descriptor_name":"Boron Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004563","descriptor_name":"Electrochemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004563","descriptor_name":"Electrochemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004563","descriptor_name":"Electrochemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D006838","descriptor_name":"Hydrocarbons","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006838","descriptor_name":"Hydrocarbons","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006838","descriptor_name":"Hydrocarbons","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008961","descriptor_name":"Models, Structural","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008961","descriptor_name":"Models, Structural","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008961","descriptor_name":"Models, Structural","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009942","descriptor_name":"Organometallic Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009942","descriptor_name":"Organometallic Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009942","descriptor_name":"Organometallic Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013237","descriptor_name":"Stereoisomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013237","descriptor_name":"Stereoisomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013237","descriptor_name":"Stereoisomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci000135o","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci000135o","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Computer Sciences","raw_type":"journal-article"},{"id":"pmid:11500105","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/11500105","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and computer sciences","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.5,"id":"https://metadata.un.org/sdg/15","display_name":"Life in Land"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":7,"referenced_works":["https://openalex.org/W1973922105","https://openalex.org/W1975025254","https://openalex.org/W1979946479","https://openalex.org/W1992754408","https://openalex.org/W2060703487","https://openalex.org/W2073822232","https://openalex.org/W2242788071"],"related_works":["https://openalex.org/W2321373418","https://openalex.org/W1550537302","https://openalex.org/W2049859346","https://openalex.org/W2075333554","https://openalex.org/W2016241458","https://openalex.org/W2057736789","https://openalex.org/W2028153106","https://openalex.org/W2045933798","https://openalex.org/W2165334031","https://openalex.org/W2083655694"],"abstract_inverted_index":{"The":[0,51],"existing":[1],"formalism":[2,46],"to":[3,19,75],"calculate":[4],"the":[5,10,25,30,37,61],"degree":[6,54],"of":[7,13,34,36,55,71],"unsaturation":[8],"from":[9,60,67],"molecular":[11,62,77],"formula":[12,63],"organic":[14],"molecules":[15],"cannot":[16],"be":[17,58],"applied":[18],"charged":[20],"and/or":[21],"disconnected":[22],"species.":[23],"Moreover,":[24],"calculated":[26,59],"value":[27],"depends":[28],"on":[29],"assumed":[31],"formal":[32],"valence":[33],"each":[35],"elements.":[38],"In":[39],"this":[40],"work,":[41],"we":[42],"introduce":[43],"a":[44,72],"new":[45],"that":[47,76],"eliminates":[48],"these":[49],"problems.":[50],"suggested":[52],"property,":[53],"unsaturation,":[56],"can":[57],"as":[64,66],"well":[65],"any":[68],"structural":[69],"representation":[70],"molecule":[73],"corresponding":[74],"formula.":[78]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":7},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":6},{"year":2017,"cited_by_count":5},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
