Summary

IMPPAT Phytochemical identifier: IMPHY013806

Phytochemical name: Piperonyl acetone

Synonymous chemical names:
4-(3,4-methylenedioxyphenyl)-2-butanone, piperonylacetone

External chemical identifiers:
CID:62098, ChEMBL:CHEMBL3184992, ChEBI:173930, ZINC:ZINC000000052601, FDASRS:081VVC9H34, SureChEMBL:SCHEMBL7406, MolPort-000-701-637

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Chemical structure information

SMILES:
CC(=O)CCc1ccc2c(c1)OCO2

InChI:
InChI=1S/C11H12O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h4-6H,2-3,7H2,1H3

InChIKey:
TZJLGGWGVLADDN-UHFFFAOYSA-N

DeepSMILES:
CC=O)CCcccccc6)OCO5

Functional groups:
CC(C)=O, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
C1CCC2OCOC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.303

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Chemical structure download