2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexan-1-one

• ChemBase ID: 119109
• Molecular Formular: C13H24O
• Molecular Mass: 196.32906
• Monoisotopic Mass: 196.18271539
• SMILES: C1(C(C(C)C)(C)C)C(=O)CCC(C1)C
• Canonical SMILES: CC1CCC(=O)C(C1)C(C(C)C)(C)C
• InChI: InChI=1S/C13H24O/c1-9(2)13(4,5)11-8-10(3)6-7-12(11)14/h9-11H,6-8H2,1-5H3
• InChIKey: SXIUIPPKUPTKJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexan-1-one
• IUPAC Traditional name: 2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexan-1-one
• Synonyms: 2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexanone

Database IDs

• PubChem SID: 162107782
• PubChem CID: 3369482

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0814223
• LogD (pH = 7.4): 4.0814223
• Log P: 4.0814223
• Molar Refractivity: 60.1448 cm^3
• Polarizability: 24.032774 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds