Summary

IMPPAT Phytochemical identifier: IMPHY017485

Phytochemical name: Methyl 2,8-dimethylundecanoate

Synonymous chemical names:
2,8-dimethyl-undecanoic acid methyl ester

External chemical identifiers:
CID:560441

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Chemical structure information

SMILES:
CCCC(CCCCCC(C(=O)OC)C)C

InChI:
InChI=1S/C14H28O2/c1-5-9-12(2)10-7-6-8-11-13(3)14(15)16-4/h12-13H,5-11H2,1-4H3

InChIKey:
WNNNNJOPCSUOIZ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCC=O)OC)))C)))))))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: 0.913

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Chemical structure download