Summary

IMPPAT Phytochemical identifier: IMPHY009818

Phytochemical name: Methyl 3-phenylpropionate

Synonymous chemical names:
methyl 3-phenylpropanoate, methyl 3-phenylpropionate, methyl dihydrocinnamate, methyl hydrocinnamate

External chemical identifiers:
CID:7643, ChEMBL:CHEMBL2252087, ChEBI:89875, ZINC:ZINC000000396313, FDASRS:111LC1GI10, SureChEMBL:SCHEMBL168711, MolPort-002-040-582

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Chemical structure information

SMILES:
COC(=O)CCc1ccccc1

InChI:
InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3

InChIKey:
RPUSRLKKXPQSGP-UHFFFAOYSA-N

DeepSMILES:
COC=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: -0.043

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Chemical structure download