Summary

IMPPAT Phytochemical identifier: IMPHY009895

Phytochemical name: 5,5-Dimethyl-1,3-cyclohexanedione

Synonymous chemical names:
dimedone, methone

External chemical identifiers:
CID:31358, ZINC:ZINC000100008249, FDASRS:B2B5DSX2FC, SureChEMBL:SCHEMBL123127, MolPort-000-154-574

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Chemical structure information

SMILES:
O=C1CC(=O)CC(C1)(C)C

InChI:
InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3

InChIKey:
BADXJIPKFRBFOT-UHFFFAOYSA-N

DeepSMILES:
O=CCC=O)CCC6)C)C

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC(=O)C1

Scaffold Graph/Node level:
OC1CCCC(O)C1

Scaffold Graph level:
CC1CCCC(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-Likeness score: 0.638

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Chemical structure download