Summary

IMPPAT Phytochemical identifier: IMPHY015295

Phytochemical name: 2-Phenyl-2-butenal

Synonymous chemical names:
2-phenyl-2-butenal

External chemical identifiers:
CID:6429333, ChEBI:89904, ZINC:ZINC000002037864, FDASRS:N8EMO6YRV9, SureChEMBL:SCHEMBL950633

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Chemical structure information

SMILES:
C/C=C(c1ccccc1)/C=O

InChI:
InChI=1S/C10H10O/c1-2-9(8-11)10-6-4-3-5-7-10/h2-8H,1H3/b9-2-

InChIKey:
DYAOGZLLMZQVHY-MBXJOHMKSA-N

DeepSMILES:
C/C=Ccccccc6))))))/C=O

Functional groups:
c/C(C=O)=CC

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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

ClassyFire Subclass: Phenylacetaldehydes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.794

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Chemical structure download