2,6-dicyclohexylcyclohexan-1-one

• ChemBase ID: 167187
• Molecular Formular: C18H30O
• Molecular Mass: 262.4302
• Monoisotopic Mass: 262.22966558
• SMILES: C1C(C(=O)C(CC1)C1CCCCC1)C1CCCCC1
• Canonical SMILES: O=C1C(CCCC1C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C18H30O/c19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h14-17H,1-13H2
• InChIKey: BQTZXRJQXMPUHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dicyclohexylcyclohexan-1-one
• IUPAC Traditional name: 2,6-dicyclohexylcyclohexan-1-one
• Synonyms: [1,1':3',1''-Tercyclohexan]-2'-one; NSC 243673; 2,6-Dicyclohexylcyclohexanone

Database IDs

• CAS Number: 38320-20-6
• PubChem SID: 162261320
• PubChem CID: 316178

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7773027
• LogD (pH = 7.4): 5.7773027
• Log P: 5.7773027
• Molar Refractivity: 79.6972 cm^3
• Polarizability: 31.786844 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D439200

Intermediate used for the preparation of 2,6-Diphenylphenol.

REFERENCES

• Huan, C., et al.: Huaxue Fanying Gongcheng Yu Gongyi, 27, 49 (2011)