Summary

IMPPAT Phytochemical identifier: IMPHY009967

Phytochemical name: Eugenyl isovalerate

Synonymous chemical names:
eugenyl isovalerate

External chemical identifiers:
CID:3085213, ZINC:ZINC000014589803, FDASRS:FBC808249X, SureChEMBL:SCHEMBL891511, MolPort-006-132-219

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Chemical structure information

SMILES:
C=CCc1ccc(c(c1)OC)OC(=O)CC(C)C

InChI:
InChI=1S/C15H20O3/c1-5-6-12-7-8-13(14(10-12)17-4)18-15(16)9-11(2)3/h5,7-8,10-11H,1,6,9H2,2-4H3

InChIKey:
PLUVLWUSXQCTNH-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccc6)OC)))OC=O)CCC)C

Functional groups:
C=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: 0.437

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Chemical structure download