8847 <common-name>4-(2,2,3-TRIMETHYLCYCLOPENTYL)BUTANOIC ACID</common-name> <description>4-(2,2,3-TRIMETHYLCYCLOPENTYL)BUTANOIC ACID belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. This compound has the chemical formula C12H22O2 and an average molecular weight of 198.31 g/mol. It is classified as a member of the lipids and lipid-like molecules superclass. In industrial applications, it serves as a nutrient and a flavouring.</description> <cas>957136-80-0</cas> <pubchem-id>25099817</pubchem-id> <chemical-formula>C12H22O2</chemical-formula> <weight>198.3</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-19T02:29:45Z</created-at> <updated-at type="dateTime">2026-08-18T20:43:59Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CC1CCC(CCCC(O)=O)C1(C)C</moldb-smiles> <moldb-formula>C12H22O2</moldb-formula> <moldb-inchi>InChI=1S/C12H22O2/c1-9-7-8-10(12(9,2)3)5-4-6-11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)</moldb-inchi> <moldb-inchikey>LYFXCRCUENNESS-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">198.306</moldb-average-mass> <moldb-mono-mass type="decimal">198.161979948</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.7</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM007742</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00123352</susdat-id> <iupac>4-(2,2,3-trimethylcyclopentyl)butanoic acid</iupac> <moldb-polar-surface-area>37.3</moldb-polar-surface-area> <moldb-refractivity>56.594300000000004</moldb-refractivity> <moldb-polarizability>23.828095427477507</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>5.131162264369718</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>4.00</moldb-alogps-logp> <moldb-alogps-logs>-3.77</moldb-alogps-logs> <moldb-alogps-solubility>3.37e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Lipids and lipid-like molecules</superklass> <klass>Prenol lipids</klass> <subklass>Monoterpenoids</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0030715</sync-id> <structure-inchikey>LYFXCRCUENNESS-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>800000000000001000000000000000000000000000000000000000000000000000000000000004000000000000080000000000000000000000000400000000000000000000000020000000001000000000000000000000000000010000008000000000000000000000020000000000010000000002100000002048000000000002000000000000000000000000000000000000001020010000040004000000000000000000000000000000000000000000000000000000000008000000000000000000000000000000000000000000400000000000000000000000000000000000000000010400000000400000000000000000200000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAOAAAADgAAAIABBgBgAAAAAQMGAGAAAAAD AQYAYAAAAAICBgBgAAAAAgIGAGAAAAADAQYAYAAAAAICBgBgAAAAAgIGAGAA AAACAgYAKAAAAAMECABoAAAAAwEBCAAoAAAAAwIGACAAAAAEBgBgAAAAAQMG AGAAAAABAwsAAQABAgACAwADBAAEBQAFBgAGBwAHCAAICSAICigCBAsACwwA Cw0ACwEAQgEAAAAFAQIDBAsXBAAAAAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:03:29Z</structure-indexed-at> </compound>