Summary

IMPPAT Phytochemical identifier: IMPHY017490

Phytochemical name: Octadecyl isobutyrate

Synonymous chemical names:
octadecyl 2-methylpropanoate, octadecyl isobutyrate

External chemical identifiers:
CID:560581, ZINC:ZINC000141705660, SureChEMBL:SCHEMBL13878611

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCOC(=O)C(C)C

InChI:
InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3/h21H,4-20H2,1-3H3

InChIKey:
BFOWFJVKPAEFMZ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCOC=O)CC)C

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 alcohol esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.236

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Chemical structure download