Summary

IMPPAT Phytochemical identifier: IMPHY005322

Phytochemical name: Ethyl 3-phenylpropionate

Synonymous chemical names:
ethyl 3-phenyl propionate, ethyl 3-phenylpropionate, ethyl dihydrocinnamate, ethyl-3-phenyl propionate

External chemical identifiers:
CID:16237, ChEMBL:CHEMBL2252095, ChEBI:173833, ZINC:ZINC000000058257, FDASRS:58E9Z9V64D, SureChEMBL:SCHEMBL304816, MolPort-001-791-910

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Chemical structure information

SMILES:
CCOC(=O)CCc1ccccc1

InChI:
InChI=1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

InChIKey:
JAGZUIGGHGTFHO-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)CCcccccc6

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: -0.237

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Chemical structure download