Summary

IMPPAT Phytochemical identifier: IMPHY015760

Phytochemical name: Isoeugenol acetate

Synonymous chemical names:
isoeugenyl acetate

External chemical identifiers:
CID:7137

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Chemical structure information

SMILES:
CC=Cc1ccc(c(c1)OC)OC(=O)C

InChI:
InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3

InChIKey:
IUSBVFZKQJGVEP-UHFFFAOYSA-N

DeepSMILES:
CC=Ccccccc6)OC)))OC=O)C

Functional groups:
cC=CC, cOC, 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: Phenol esters

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.677

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Chemical structure download