Summary

IMPPAT Phytochemical identifier: IMPHY017461

Phytochemical name: Methyl 4-oxohexanoate

Synonymous chemical names:
methyl 4-oxohexanoate

External chemical identifiers:
CID:546293, SureChEMBL:SCHEMBL765093, MolPort-012-466-060

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Chemical structure information

SMILES:
CCC(=O)CCC(=O)OC

InChI:
InChI=1S/C7H12O3/c1-3-6(8)4-5-7(9)10-2/h3-5H2,1-2H3

InChIKey:
FOGHPENQGFYWSI-UHFFFAOYSA-N

DeepSMILES:
CCC=O)CCC=O)OC

Functional groups:
CC(C)=O, COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Keto acids and derivatives

ClassyFire Subclass: Gamma-keto acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.557

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Chemical structure download