Summary

IMPPAT Phytochemical identifier: IMPHY017072

Phytochemical name: 2,2,4,4,6,6-Hexamethylcyclohexane-1,3,5-trione

Synonymous chemical names:
hexamethylcyclohexane

External chemical identifiers:
CID:136617, ZINC:ZINC000000397128, FDASRS:GAL7X2S7WC, SureChEMBL:SCHEMBL3626473

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Chemical structure information

SMILES:
O=C1C(C)(C)C(=O)C(C(=O)C1(C)C)(C)C

InChI:
InChI=1S/C12H18O3/c1-10(2)7(13)11(3,4)9(15)12(5,6)8(10)14/h1-6H3

InChIKey:
DXLKLICKNIROHG-UHFFFAOYSA-N

DeepSMILES:
O=CCC)C)C=O)CC=O)C6C)C)))C)C

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(=O)CC(=O)C1

Scaffold Graph/Node level:
OC1CC(O)CC(O)C1

Scaffold Graph level:
CC1CC(C)CC(C)C1

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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: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Simple cyclic polyketides

NP-Likeness score: 0.72

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Chemical structure download