Summary

IMPPAT Phytochemical identifier: IMPHY011616

Phytochemical name: Methyl 8-oxooctadec-9-ynoate

Synonymous chemical names:
methyl-8-oxo-9-octadecynoate

External chemical identifiers:
CID:71332554

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Chemical structure information

SMILES:
CCCCCCCCC#CC(=O)CCCCCCC(=O)OC

InChI:
InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-12-15-18(20)16-13-10-11-14-17-19(21)22-2/h3-11,13-14,16-17H2,1-2H3

InChIKey:
NLEWYDKBCGSSNV-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCC#CC=O)CCCCCCC=O)OC

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 0.666

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Chemical structure download