Summary

IMPPAT Phytochemical identifier: IMPHY017346

Phytochemical name: 3-Cyclopentylpropionic acid, hexyl ester

Synonymous chemical names:
hexyl-3-cyclopentyl propanoate

External chemical identifiers:
CID:530543

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Chemical structure information

SMILES:
CCCCCCOC(=O)CCC1CCCC1

InChI:
InChI=1S/C14H26O2/c1-2-3-4-7-12-16-14(15)11-10-13-8-5-6-9-13/h13H,2-12H2,1H3

InChIKey:
KGSNANUYCZAHJK-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)CCCCCCC5

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCC1

Scaffold Graph/Node level:
C1CCCC1

Scaffold Graph level:
C1CCCC1

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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: 0.219

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Chemical structure download