Summary

IMPPAT Phytochemical identifier: IMPHY016512

Phytochemical name: Allyl phenylacetate

Synonymous chemical names:
allyl phenylacetate

External chemical identifiers:
CID:15717, ChEBI:168585, ZINC:ZINC000001693643, FDASRS:3D2NBC7K7Q, SureChEMBL:SCHEMBL203679, MolPort-003-959-907

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Chemical structure information

SMILES:
C=CCOC(=O)Cc1ccccc1

InChI:
InChI=1S/C11H12O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2

InChIKey:
ZCDYAMJXVAUTIM-UHFFFAOYSA-N

DeepSMILES:
C=CCOC=O)Ccccccc6

Functional groups:
C=CC, 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: 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: -0.304

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Chemical structure download