{"id":"https://openalex.org/W1983340670","doi":"https://doi.org/10.1021/ci700246b","title":"Exploration of the Accessible Chemical Space of Acyclic Alkanes","display_name":"Exploration of the Accessible Chemical Space of Acyclic Alkanes","publication_year":2007,"publication_date":"2007-10-20","ids":{"openalex":"https://openalex.org/W1983340670","doi":"https://doi.org/10.1021/ci700246b","mag":"1983340670","pmid":"https://pubmed.ncbi.nlm.nih.gov/17949070"},"language":"en","primary_location":{"id":"doi:10.1021/ci700246b","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci700246b","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"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 Modeling","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/A5021610812","display_name":"Robert S. Paton","orcid":"https://orcid.org/0000-0002-0104-4166"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Robert S. Paton","raw_affiliation_strings":["Department of Chemistry, Unilever Centre for Molecular Science Informatics, Lensfield Road, Cambridge CB2 1EW, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Unilever Centre for Molecular Science Informatics, Lensfield Road, Cambridge CB2 1EW, U.K","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5086984299","display_name":"Jonathan M. Goodman","orcid":"https://orcid.org/0000-0002-8693-9136"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Jonathan M. Goodman","raw_affiliation_strings":["Department of Chemistry, Unilever Centre for Molecular Science Informatics, Lensfield Road, Cambridge CB2 1EW, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Unilever Centre for Molecular Science Informatics, Lensfield Road, Cambridge CB2 1EW, U.K","institution_ids":["https://openalex.org/I241749"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I241749"],"apc_list":null,"apc_paid":null,"fwci":1.8719,"has_fulltext":false,"cited_by_count":18,"citation_normalized_percentile":{"value":0.84645938,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"47","issue":"6","first_page":"2124","last_page":"2132"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9983000159263611,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9983000159263611,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.996399998664856,"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/T13297","display_name":"History and advancements in chemistry","score":0.993399977684021,"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/chemical-space","display_name":"Chemical space","score":0.7193052172660828},{"id":"https://openalex.org/keywords/steric-effects","display_name":"Steric effects","score":0.6463435888290405},{"id":"https://openalex.org/keywords/alkane","display_name":"Alkane","score":0.5691287517547607},{"id":"https://openalex.org/keywords/space","display_name":"Space (punctuation)","score":0.5185487866401672},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5006096363067627},{"id":"https://openalex.org/keywords/series","display_name":"Series (stratigraphy)","score":0.49795103073120117},{"id":"https://openalex.org/keywords/directed-acyclic-graph","display_name":"Directed acyclic graph","score":0.4831211268901825},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4784407913684845},{"id":"https://openalex.org/keywords/molecular-graph","display_name":"Molecular graph","score":0.4551839530467987},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.4334165155887604},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4282633066177368},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.30841314792633057},{"id":"https://openalex.org/keywords/hydrocarbon","display_name":"Hydrocarbon","score":0.2681860625743866},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.23045045137405396},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.22028511762619019},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.1850283443927765},{"id":"https://openalex.org/keywords/paleontology","display_name":"Paleontology","score":0.08273500204086304},{"id":"https://openalex.org/keywords/geology","display_name":"Geology","score":0.08108144998550415}],"concepts":[{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.7193052172660828},{"id":"https://openalex.org/C201194858","wikidata":"https://www.wikidata.org/wiki/Q898238","display_name":"Steric effects","level":2,"score":0.6463435888290405},{"id":"https://openalex.org/C2781327020","wikidata":"https://www.wikidata.org/wiki/Q41581","display_name":"Alkane","level":3,"score":0.5691287517547607},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.5185487866401672},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5006096363067627},{"id":"https://openalex.org/C143724316","wikidata":"https://www.wikidata.org/wiki/Q312468","display_name":"Series (stratigraphy)","level":2,"score":0.49795103073120117},{"id":"https://openalex.org/C74197172","wikidata":"https://www.wikidata.org/wiki/Q1195339","display_name":"Directed acyclic graph","level":2,"score":0.4831211268901825},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4784407913684845},{"id":"https://openalex.org/C2780022179","wikidata":"https://www.wikidata.org/wiki/Q1986794","display_name":"Molecular graph","level":3,"score":0.4551839530467987},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.4334165155887604},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4282633066177368},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.30841314792633057},{"id":"https://openalex.org/C2777207669","wikidata":"https://www.wikidata.org/wiki/Q43648","display_name":"Hydrocarbon","level":2,"score":0.2681860625743866},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.23045045137405396},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.22028511762619019},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.1850283443927765},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.08273500204086304},{"id":"https://openalex.org/C127313418","wikidata":"https://www.wikidata.org/wiki/Q1069","display_name":"Geology","level":0,"score":0.08108144998550415},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1021/ci700246b","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci700246b","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"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 Modeling","raw_type":"journal-article"},{"id":"pmid:17949070","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/17949070","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 modeling","raw_type":null},{"id":"pmh:oai:ora.ox.ac.uk:uuid:b3776457-881f-47f4-8b21-4d43bb3676e5","is_oa":false,"landing_page_url":"https://ora.ox.ac.uk/objects/uuid:b3776457-881f-47f4-8b21-4d43bb3676e5","pdf_url":null,"source":{"id":"https://openalex.org/S4306402636","display_name":"Oxford University Research Archive (ORA) (University of Oxford)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I40120149","host_organization_name":"University of Oxford","host_organization_lineage":["https://openalex.org/I40120149"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PubMed (http://www.ncbi.nlm.nih.gov/pubmed/)","raw_type":"Journal article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":15,"referenced_works":["https://openalex.org/W1009610150","https://openalex.org/W1966032071","https://openalex.org/W2000885275","https://openalex.org/W2026237134","https://openalex.org/W2026510221","https://openalex.org/W2049817705","https://openalex.org/W2056383864","https://openalex.org/W2072197546","https://openalex.org/W2076486952","https://openalex.org/W2088157785","https://openalex.org/W2089980489","https://openalex.org/W2120176413","https://openalex.org/W2319000796","https://openalex.org/W3004830265","https://openalex.org/W4247781591"],"related_works":["https://openalex.org/W4294723901","https://openalex.org/W4310690213","https://openalex.org/W1965238818","https://openalex.org/W2090391251","https://openalex.org/W1558163028","https://openalex.org/W2071122984","https://openalex.org/W3015752896","https://openalex.org/W2037626837","https://openalex.org/W2904656109","https://openalex.org/W3193994998"],"abstract_inverted_index":{"Saturated":[0],"acyclic":[1,122],"alkanes":[2,123],"show":[3,125],"steric":[4],"strain":[5],"if":[6],"they":[7],"are":[8,65,131,135,140],"highly":[9],"branched":[10],"and,":[11],"in":[12],"extreme":[13],"cases,":[14],"fall":[15],"apart":[16],"rapidly":[17],"at":[18],"room":[19],"temperature.":[20],"Consequently,":[21],"attempts":[22],"to":[23,55,101,109],"count":[24],"the":[25,43,46,57,69,76,91,95,114],"number":[26,58],"of":[27,45,59,79,94,113,116],"isomeric":[28],"forms":[29],"for":[30,68,121,127],"a":[31],"given":[32],"molecular":[33],"formula":[34],"that":[35,72,126,134],"neglect":[36],"this":[37],"physical":[38],"consideration":[39],"will":[40],"inevitably":[41],"overestimate":[42],"size":[44,115],"available":[47],"chemical":[48,119],"space.":[49],"Here":[50],"we":[51],"derive":[52],"iterative":[53],"equations":[54],"enumerate":[56],"isomers":[60,133],"(both":[61],"structural":[62],"and":[63,124],"optical":[64],"considered":[66],"separately)":[67],"alkane":[70],"series":[71],"take":[73],"into":[74],"account":[75],"inherent":[77],"instability":[78],"certain":[80,88],"carbon":[81],"skeletons.":[82],"These":[83],"function":[84],"by":[85],"filtering":[86],"out":[87],"substructures":[89],"from":[90],"graph":[92],"representation":[93],"molecule":[96],"which":[97],"have":[98],"been":[99],"found":[100],"be":[102],"thermodynamically":[103],"unstable.":[104],"We":[105],"use":[106],"these":[107],"relations":[108],"report":[110],"new":[111],"estimates":[112],"physically":[117],"accessible":[118],"space":[120],"large":[128],"molecules":[129],"there":[130,139],"more":[132],"structurally":[136],"disallowed":[137],"than":[138],"allowed.":[141]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":3},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2013,"cited_by_count":1}],"updated_date":"2026-06-26T08:34:08.712188","created_date":"2025-10-10T00:00:00"}
