Summary

IMPPAT Phytochemical identifier: IMPHY016831

Phytochemical name: Propyl dodecanoate

Synonymous chemical names:
propyl dodecanoate

External chemical identifiers:
CID:77255, ZINC:ZINC000085590383, SureChEMBL:SCHEMBL332712, MolPort-006-115-605

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Chemical structure information

SMILES:
CCCCCCCCCCCC(=O)OCCC

InChI:
InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-15(16)17-14-4-2/h3-14H2,1-2H3

InChIKey:
FTBUKOLPOATXGV-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCC=O)OCCC

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: 0.134

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Chemical structure download