2,2,6,6-tetramethylcyclohexan-1-one

• ChemBase ID: 112142
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CC1(C)CCCC(C)(C)C1=O
• Canonical SMILES: O=C1C(C)(C)CCCC1(C)C
• InChI: InChI=1S/C10H18O/c1-9(2)6-5-7-10(3,4)8(9)11/h5-7H2,1-4H3
• InChIKey: PLWBUOOIBTVSNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,6,6-tetramethylcyclohexan-1-one
• IUPAC Traditional name: 2,2,6,6-tetramethylcyclohexan-1-one
• Synonyms: 2,2,6,6-TETRAMETHYLCYCLOHEXANONE

Database IDs

• CAS Number: 1195-93-3
• PubChem SID: 162098136
• PubChem CID: 136933

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6861954
• LogD (pH = 7.4): 3.6861954
• Log P: 3.6861954
• Molar Refractivity: 46.3984 cm^3
• Polarizability: 18.4969 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true