Summary

IMPPAT Phytochemical identifier: IMPHY006419

Phytochemical name: 6-Methyl-3,5-heptadien-2-one

Synonymous chemical names:
(e)-6-methyl-3,5-heptadien-2-one, 6-methyl-3,5-heptadien-2-one, 6-methyl-3,5-heptadien-2-one *, 6-methyl-3,5-heptadien-2-one c, 6-methyl-3,5-heptadiene-2-one, 6-methylhepta-3,5-dien-2-one, 86- methyl-3,5-heptadien-2-one

External chemical identifiers:
CID:5370101, ZINC:ZINC000002018343, FDASRS:P7CMP2E76C, SureChEMBL:SCHEMBL873402, MolPort-002-501-770

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Chemical structure information

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

InChI:
InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+

InChIKey:
KSKXSFZGARKWOW-GQCTYLIASA-N

DeepSMILES:
CC=C/C=C/C=O)C)))))C

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

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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: 2.228

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Chemical structure download