Summary

IMPPAT Phytochemical identifier: IMPHY016659

Phytochemical name: 4-Allyl-2-methoxyphenyl isobutyrate

Synonymous chemical names:
eugenol isobutyrate

External chemical identifiers:
CID:3019983, SureChEMBL:SCHEMBL19900387

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Chemical structure information

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

InChI:
InChI=1S/C14H18O3/c1-5-6-11-7-8-12(13(9-11)16-4)17-14(15)10(2)3/h5,7-10H,1,6H2,2-4H3

InChIKey:
HWQRDSDZKQARQB-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccc6)OC)))OC=O)CC)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: 0.434

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Chemical structure download