Summary

IMPPAT Phytochemical identifier: IMPHY015872

Phytochemical name: Octyl stearate

Synonymous chemical names:
octyl stearate

External chemical identifiers:
CID:30916, ZINC:ZINC000086050951, FDASRS:772Y4UFC8B, SureChEMBL:SCHEMBL33697

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC

InChI:
InChI=1S/C26H52O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-10-8-6-4-2/h3-25H2,1-2H3

InChIKey:
IIGMITQLXAGZTL-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCC=O)OCCCCCCCC

Functional groups:
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: 0.139

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Chemical structure download