Summary

IMPPAT Phytochemical identifier: IMPHY015732

Phytochemical name: Hexyl laurate

Synonymous chemical names:
hexyl dodecanoate

External chemical identifiers:
CID:94454, ChEBI:88837, ZINC:ZINC000085659455, FDASRS:4CG9F9W01Q, SureChEMBL:SCHEMBL15252, MolPort-006-126-898

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Chemical structure information

SMILES:
CCCCCCCCCCCC(=O)OCCCCCC

InChI:
InChI=1S/C18H36O2/c1-3-5-7-9-10-11-12-13-14-16-18(19)20-17-15-8-6-4-2/h3-17H2,1-2H3

InChIKey:
CMBYOWLFQAFZCP-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCC=O)OCCCCCC

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: 0.195

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Chemical structure download