Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012895

Phytochemical name: cis-2-Hepten-4-one

Synonymous chemical names:
(z)-2-hepten-4-one

External chemical identifiers:
CID:CID_6431043, FDASRS:1RS7CN1HHP, SureChEMBL:SCHEMBL6138662

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Chemical structure information

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

InChI:
InChI=1S/C7H12O/c1-3-5-7(8)6-4-2/h3,5H,4,6H2,1-2H3/b5-3-

InChIKey:
TXVAOITYBBWKMG-HYXAFXHYSA-N

DeepSMILES:
CCCC=O)/C=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: 1.546

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Chemical structure download