Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002959

Phytochemical name: Methyl dodecanoate

Synonymous chemical names:
methyl dodecanoate + unknown, methyl laurate, methyl dodecanoate, Methyl laurate

External chemical identifiers:
CID:CID_8139, ChEMBL:CHEMBL1894365, ChEBI:CHEBI:87494, ZINC:ZINC000001680661, FDASRS:8IPS6BI6KW, SureChEMBL:SCHEMBL38030, MolPort-003-928-303

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Chemical structure information

SMILES:
CCCCCCCCCCCC(=O)OC

InChI:
InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3

InChIKey:
UQDUPQYQJKYHQI-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCC=O)OC

Functional groups:
COC(C)=O

Link to spectral information:
MSBNK-Athens_Univ-AU508101, MSBNK-Athens_Univ-AU508102, MSBNK-Athens_Univ-AU508103, MSBNK-Athens_Univ-AU508104

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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: 0.321

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Chemical structure download