Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004036

Phytochemical name: 3-Phenylpropanal

Synonymous chemical names:
hydrocinnamaldehyde, 3-phenylpropanal, 3-Phenylpropanal, 3-phenylpropionaldehyde

External chemical identifiers:
CID:CID_7707, ChEMBL:CHEMBL440161, ChEBI:CHEBI:39940, ZINC:ZINC000001699889, FDASRS:LP1E86N30T, SureChEMBL:SCHEMBL1335, MolPort-001-784-296

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Chemical structure information

SMILES:
O=CCCc1ccccc1

InChI:
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2

InChIKey:
YGCZTXZTJXYWCO-UHFFFAOYSA-N

DeepSMILES:
O=CCCcccccc6

Functional groups:
CC=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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.861

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Chemical structure download