Summary

IMPPAT Phytochemical identifier: IMPHY016414

Phytochemical name: 2-Butanone, 4-(2,4,6-trimethylphenyl)-

Synonymous chemical names:
4-(2,4,6-trimethylphenyl)-2-butanone

External chemical identifiers:
CID:12182886, SureChEMBL:SCHEMBL11099663

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Chemical structure information

SMILES:
CC(=O)CCc1c(C)cc(cc1C)C

InChI:
InChI=1S/C13H18O/c1-9-7-10(2)13(11(3)8-9)6-5-12(4)14/h7-8H,5-6H2,1-4H3

InChIKey:
JCKUGPUAHRBNRY-UHFFFAOYSA-N

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

Functional groups:
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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.201

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Chemical structure download