Summary

IMPPAT Phytochemical identifier: IMPHY001539

Phytochemical name: 2',4',6'-Trimethylacetophenone

Synonymous chemical names:
2,4,6-trimethylacetophenone

External chemical identifiers:
CID:15461, ZINC:ZINC000001081287, SureChEMBL:SCHEMBL698413, MolPort-000-159-272

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Chemical structure information

SMILES:
Cc1cc(C)c(c(c1)C)C(=O)C

InChI:
InChI=1S/C11H14O/c1-7-5-8(2)11(10(4)12)9(3)6-7/h5-6H,1-4H3

InChIKey:
XWCIICLTKWRWCI-UHFFFAOYSA-N

DeepSMILES:
CcccC)ccc6)C))C=O)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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.16

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Chemical structure download