Summary

IMPPAT Phytochemical identifier: IMPHY017725

Phytochemical name: Methyl 9-oxononanoate

Synonymous chemical names:
methyl-9-oxo-nonanoate

External chemical identifiers:
CID:74732, ZINC:ZINC000001684704, SureChEMBL:SCHEMBL436881

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Chemical structure information

SMILES:
O=CCCCCCCCC(=O)OC

InChI:
InChI=1S/C10H18O3/c1-13-10(12)8-6-4-2-3-5-7-9-11/h9H,2-8H2,1H3

InChIKey:
JMLYDLZRFNYHHO-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCCCCC=O)OC

Functional groups:
CC=O, COC(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 Acids and Conjugates, Fatty acyls

NP Classifier Class: Fatty aldehydes, Oxo fatty acids

NP-Likeness score: 1.157

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Chemical structure download