Summary

IMPPAT Phytochemical identifier: IMPHY016065

Phytochemical name: 3-Hepten-2-one

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

External chemical identifiers:
CID:5364578, ChEBI:169242, ZINC:ZINC000002039894, FDASRS:TK02T5FJDO, SureChEMBL:SCHEMBL872905, MolPort-035-881-915

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Chemical structure information

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

InChI:
InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+

InChIKey:
JHHZQADGLDKIPM-AATRIKPKSA-N

DeepSMILES:
CCC/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: 1.724

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Chemical structure download