Summary

IMPPAT Phytochemical identifier: IMPHY005994

Phytochemical name: 3-Octen-2-one

Synonymous chemical names:
(e)-3-octen-2-one, 3-octen-2-one

External chemical identifiers:
CID:5363229, ChEMBL:CHEMBL4062155, ChEBI:89712, ZINC:ZINC000100010228, FDASRS:M26AH283XV, SureChEMBL:SCHEMBL230668, MolPort-003-960-114

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Chemical structure information

SMILES:
CCCC/C=C/C(=O)C

InChI:
InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+

InChIKey:
ZCFOBLITZWHNNC-VOTSOKGWSA-N

DeepSMILES:
CCCC/C=C/C=O)C

Functional groups:
C/C=C/C(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Oxygenated hydrocarbons

NP-Likeness score: 1.893

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Chemical structure download