chempirical

Cyclohexanehexone

C6O6CAS 527-31-1168.06 g/mol

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Ketone

Properties

Molecular formula
C6O6
Molar mass
168.06 g/mol
Exact mass
167.9695 Da
Melting point
100 °C (decomposes)
logP
-2.59Crippen estimate
Polar surface area
102.4 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
0

Identifiers

CAS number
527-31-1
SMILES
O=C1C(=O)C(=O)C(=O)C(=O)C1=O
InChIKey
PKRGYJHUXHCUCN-UHFFFAOYSA-N
InChI
InChI=1S/C6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9

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Names and synonyms

5 names
  • NSC 65879
  • 1,2,3,4,5,6-Cyclohexanehexone
  • Triquinoyl
  • Hexaketocyclohexane
  • Trichinoyl

Work with Cyclohexanehexone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Chloranil118-75-245 % similar Bromanil488-48-245 % similar Fluoranil527-21-945 % similar O-Chloranil2435-53-242 % similar Chloranilic acid87-88-731 % similar 1,1,3,3-Tetrachloropropanone632-21-331 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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