Summary

IMPPAT Phytochemical identifier: IMPHY017867

Phytochemical name: 4-(1-Propenyl)-phenyl-2-methyl butyrate

Synonymous chemical names:
isochavicol 2-methylbutyratef

External chemical identifiers:
CID:91749982

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Chemical structure information

SMILES:
C/C=C/c1ccc(cc1)OC(=O)C(CC)C

InChI:
InChI=1S/C14H18O2/c1-4-6-12-7-9-13(10-8-12)16-14(15)11(3)5-2/h4,6-11H,5H2,1-3H3/b6-4+

InChIKey:
QVAWDXCSFUFEAT-GQCTYLIASA-N

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

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

NP-Likeness score: 0.474

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Chemical structure download