Summary

IMPPAT Phytochemical identifier: IMPHY017482

Phytochemical name: Ethyl 7-(2-oxocyclopentyl)heptanoate

Synonymous chemical names:
2-(6-ethoxycarbonylhexyl)cyclopentanone

External chemical identifiers:
CID:558615, SureChEMBL:SCHEMBL10681684

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Chemical structure information

SMILES:
CCOC(=O)CCCCCCC1CCCC1=O

InChI:
InChI=1S/C14H24O3/c1-2-17-14(16)11-6-4-3-5-8-12-9-7-10-13(12)15/h12H,2-11H2,1H3

InChIKey:
FNXKYPCEPBQWRZ-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)CCCCCCCCCCC5=O

Functional groups:
CC(C)=O, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC1

Scaffold Graph/Node level:
OC1CCCC1

Scaffold Graph level:
CC1CCCC1

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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: 0.607

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Chemical structure download