Summary

IMPPAT Phytochemical identifier: IMPHY017370

Phytochemical name: Benzyl crotonate

Synonymous chemical names:
benzyl crotonate

External chemical identifiers:
CID:5356259, ZINC:ZINC000001684871, FDASRS:KRO4207GE6, SureChEMBL:SCHEMBL1070423, MolPort-002-494-977

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Chemical structure information

SMILES:
C/C=C/C(=O)OCc1ccccc1

InChI:
InChI=1S/C11H12O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h2-8H,9H2,1H3/b6-2+

InChIKey:
NCPTYZLUYHXITE-QHHAFSJGSA-N

DeepSMILES:
C/C=C/C=O)OCcccccc6

Functional groups:
C/C=C/C(=O)OC

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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: Benzyloxycarbonyls

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.241

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Chemical structure download