Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001509

Phytochemical name: Methyl tridecanoate

Synonymous chemical names:
Methyl tridecanoate, methyl tridecanoate

External chemical identifiers:
CID:CID_15608, ChEBI:CHEBI:143578, ZINC:ZINC000001635630, FDASRS:O2H463RING, SureChEMBL:SCHEMBL1647268, MolPort-003-939-692

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Chemical structure information

SMILES:
CCCCCCCCCCCCC(=O)OC

InChI:
InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3

InChIKey:
JNDDPBOKWCBQSM-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCC=O)OC

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: 0.301

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Chemical structure download