Summary

IMPPAT Phytochemical identifier: IMPHY012172

Phytochemical name: Methyl 12-methyltetradecanoate

Synonymous chemical names:
methyl ester of (s)-12-methyl-tetradecanoic acid, methyl ester of 12-methyl tetradecanoic acid

External chemical identifiers:
CID:21206, ChEBI:142658, SureChEMBL:SCHEMBL2499676, MolPort-003-958-721

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Chemical structure information

SMILES:
CCC(CCCCCCCCCCC(=O)OC)C

InChI:
InChI=1S/C16H32O2/c1-4-15(2)13-11-9-7-5-6-8-10-12-14-16(17)18-3/h15H,4-14H2,1-3H3

InChIKey:
BJIUDNXPLSJWKE-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCC=O)OC)))))))))))))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: 0.671

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Chemical structure download