Summary

IMPPAT Phytochemical identifier: IMPHY016796

Phytochemical name: 4-Allyltoluene

Synonymous chemical names:
p-allyl toluene

External chemical identifiers:
CID:76851, ZINC:ZINC000001699434, SureChEMBL:SCHEMBL87997, MolPort-001-756-697

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Chemical structure information

SMILES:
C=CCc1ccc(cc1)C

InChI:
InChI=1S/C10H12/c1-3-4-10-7-5-9(2)6-8-10/h3,5-8H,1,4H2,2H3

InChIKey:
WAEOXIOXMKNFLQ-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccc6))C

Functional groups:
C=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: Toluenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.16

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Chemical structure download