Summary

IMPPAT Phytochemical identifier: IMPHY016565

Phytochemical name: Cinnamyl 2-methylcrotonate

Synonymous chemical names:
cinnamyl tiglate

External chemical identifiers:
CID:5367766, SureChEMBL:SCHEMBL873963

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Chemical structure information

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

InChI:
InChI=1S/C14H16O2/c1-3-12(2)14(15)16-11-7-10-13-8-5-4-6-9-13/h3-10H,11H2,1-2H3/b10-7+,12-3+

InChIKey:
KRNURAJANZKGQN-IBIBRXRCSA-N

DeepSMILES:
C/C=C/C=O)OC/C=C/cccccc6)))))))))))C

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

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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: Styrenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.328

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Chemical structure download