Summary

IMPPAT Phytochemical identifier: IMPHY016113

Phytochemical name: 9-Octadecenoic acid (9Z)-, hexyl ester

Synonymous chemical names:
(z)-9-octadecenoic acid hexyl ester

External chemical identifiers:
CID:88466, SureChEMBL:SCHEMBL79773

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Chemical structure information

SMILES:
CCCCCCCCC=CCCCCCCCC(=O)OCCCCCC

InChI:
InChI=1S/C24H46O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24(25)26-23-21-8-6-4-2/h13-14H,3-12,15-23H2,1-2H3

InChIKey:
FIENEGBWDWHXGG-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCC=CCCCCCCCC=O)OCCCCCC

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 esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.552

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Chemical structure download