Summary

IMPPAT Phytochemical identifier: IMPHY016413

Phytochemical name: 4-(2,3,6-Trimethylphenyl)but-3-en-2-one

Synonymous chemical names:
4-(2,3,6-trimethylphenyl)-3-buten-2-one

External chemical identifiers:
CID:53426133

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Chemical structure information

SMILES:
CC(=O)C=Cc1c(C)ccc(c1C)C

InChI:
InChI=1S/C13H16O/c1-9-5-6-10(2)13(12(9)4)8-7-11(3)14/h5-8H,1-4H3

InChIKey:
AHHGVKNOSDJAQN-UHFFFAOYSA-N

DeepSMILES:
CC=O)C=CccC)cccc6C))C

Functional groups:
cC=CC(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: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

NP-Likeness score: 0.513

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Chemical structure download