Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018068

Phytochemical name: Methyl 18-methylnonadecanoate

Synonymous chemical names:
Methyl 18-methylnonadecanoate

External chemical identifiers:
CID:CID_530340, Molport-035-882-160

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Chemical structure information

SMILES:
COC(=O)CCCCCCCCCCCCCCCCC(C)C

InChI:
InChI=1S/C21H42O2/c1-20(2)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(22)23-3/h20H,4-19H2,1-3H3

InChIKey:
IVHQIMJNEKWLSS-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCCCCCCCCCCCCCCCCC)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 acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.338

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Chemical structure download