Summary

IMPPAT Phytochemical identifier: IMPHY012709

Phytochemical name: Isopropyl cinnamate

Synonymous chemical names:
isopropyl cinnamate

External chemical identifiers:
CID:5273464, ChEMBL:CHEMBL2252107, ZINC:ZINC000002036793, FDASRS:6RWC10BDD7, SureChEMBL:SCHEMBL133104, MolPort-003-921-372

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Chemical structure information

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

InChI:
InChI=1S/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+

InChIKey:
RGACABDFLVLVCT-CMDGGOBGSA-N

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

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: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Cinnamic acid esters

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.158

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Chemical structure download