Summary

IMPPAT Phytochemical identifier: IMPHY017382

Phytochemical name: 5-Methyl-3-hexen-2-one

Synonymous chemical names:
(e)-5-methyl-3-hexen-2-one

External chemical identifiers:
CID:5363140, ZINC:ZINC000100018180, FDASRS:8L0NZD2EIQ, SureChEMBL:SCHEMBL320739, MolPort-001-766-078

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Chemical structure information

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

InChI:
InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3/b5-4+

InChIKey:
IYMKNYVCXUEFJE-SNAWJCMRSA-N

DeepSMILES:
CC/C=C/C=O)C))))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: 1.593

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Chemical structure download