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

• ChemBase ID: 119017
• Molecular Formular: C13H24O
• Molecular Mass: 196.32906
• Monoisotopic Mass: 196.18271539
• SMILES: C1(C(C(C)C)(C)C)CC(C(=O)CC1)C
• Canonical SMILES: O=C1CCC(CC1C)C(C(C)C)(C)C
• InChI: InChI=1S/C13H24O/c1-9(2)13(4,5)11-6-7-12(14)10(3)8-11/h9-11H,6-8H2,1-5H3
• InChIKey: FPDCOXAYRBJKJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107378
• PubChem CID: 4586327

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

• Classification: Derivatives & analogs of Natural Compounds