Summary

IMPPAT Phytochemical identifier: IMPHY017489

Phytochemical name: Hexadecyl 2-methylpropanoate

Synonymous chemical names:
hexadecyl 2-methylpropanoate

External chemical identifiers:
CID:560580, SureChEMBL:SCHEMBL10802541

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCOC(=O)C(C)C

InChI:
InChI=1S/C20H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19(2)3/h19H,4-18H2,1-3H3

InChIKey:
JGSMJEVTJYVWKT-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCOC=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: 0.258

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Chemical structure download