Summary

IMPPAT Phytochemical identifier: IMPHY012909

Phytochemical name: (E)-2-Methoxy-4-(1-propenyl)phenyl isovalerate

Synonymous chemical names:
isoeugenyl isovalerate

External chemical identifiers:
CID:6428969, FDASRS:35E7JVG2G5

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Chemical structure information

SMILES:
C/C=C/c1ccc(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/h5-8,10-11H,9H2,1-4H3/b6-5+

InChIKey:
JNVPTYXMIALTSY-AATRIKPKSA-N

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

Functional groups:
c/C=C/C, 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: 0.469

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Chemical structure download