Summary

IMPPAT Phytochemical identifier: IMPHY015376

Phytochemical name: 4-(Prop-1-en-2-yl)benzaldehyde

Synonymous chemical names:
4-isopropenyl benzaldehyde

External chemical identifiers:
CID:14597914, ChEBI:173616, ZINC:ZINC000014591755, SureChEMBL:SCHEMBL47357

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Chemical structure information

SMILES:
O=Cc1ccc(cc1)C(=C)C

InChI:
InChI=1S/C10H10O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-7H,1H2,2H3

InChIKey:
IRWAASJGTLXGMV-UHFFFAOYSA-N

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

Functional groups:
cC(=C)C, 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

ClassyFire Subclass: Phenylpropenes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Monocyclic monoterpenoids

NP-Likeness score: 0.588

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Chemical structure download