Summary

IMPPAT Phytochemical identifier: IMPHY015827

Phytochemical name: Methyl 4-oxooctanoate

Synonymous chemical names:
methyl 4-oxooctanaoate

External chemical identifiers:
CID:10855959, SureChEMBL:SCHEMBL6862564

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Chemical structure information

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

InChI:
InChI=1S/C9H16O3/c1-3-4-5-8(10)6-7-9(11)12-2/h3-7H2,1-2H3

InChIKey:
PONRPCIHEGPNCW-UHFFFAOYSA-N

DeepSMILES:
CCCCC=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 Acids and Conjugates, Fatty esters

NP Classifier Class: Oxo fatty acids, Wax monoesters

NP-Likeness score: 0.528

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Chemical structure download