Summary

IMPPAT Phytochemical identifier: IMPHY017290

Phytochemical name: Methyl 2,5-octadecadiynoate

Synonymous chemical names:
methyl 2,5-octadecadiynoate

External chemical identifiers:
CID:42151, ZINC:ZINC000111365981, SureChEMBL:SCHEMBL21629719

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Chemical structure information

SMILES:
CCCCCCCCCCCCC#CCC#CC(=O)OC

InChI:
InChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-13,16H2,1-2H3

InChIKey:
XQDLQQYTXOVDQQ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCC#CCC#CC=O)OC

Functional groups:
CC#CC, CC#CC(=O)OC

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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: 0.917

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Chemical structure download