Summary

IMPPAT Phytochemical identifier: IMPHY011221

Phytochemical name: 6-Octadecynoic acid, methyl ester

Synonymous chemical names:
methyl octadec-6-ynoate

External chemical identifiers:
CID:556781, ChEMBL:CHEMBL454842, SureChEMBL:SCHEMBL10403786

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Chemical structure information

SMILES:
CCCCCCCCCCCC#CCCCCC(=O)OC

InChI:
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-12,15-18H2,1-2H3

InChIKey:
BQMKDXICMFVULI-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCC#CCCCCC=O)OC

Functional groups:
CC#CC, 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: 0.525

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Chemical structure download