Summary

IMPPAT Phytochemical identifier: IMPHY016428

Phytochemical name: 4-Methyl-4-hepten-3-one

Synonymous chemical names:
4-methyl-4-hepten-3-one

External chemical identifiers:
CID:5362893, ZINC:ZINC000002015595, SureChEMBL:SCHEMBL5027289

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Chemical structure information

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

InChI:
InChI=1S/C8H14O/c1-4-6-7(3)8(9)5-2/h6H,4-5H2,1-3H3/b7-6+

InChIKey:
BDBHRHLQMIKKIB-VOTSOKGWSA-N

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

Functional groups:
C/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: 1.144

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Chemical structure download