1-[1-(2-methylpropyl)cyclohexyl]propan-2-one

• ChemBase ID: 80421
• Molecular Formular: C13H24O
• Molecular Mass: 196.32906
• Monoisotopic Mass: 196.18271539
• SMILES: O=C(CC1(CC(C)C)CCCCC1)C
• Canonical SMILES: CC(CC1(CCCCC1)CC(=O)C)C
• InChI: InChI=1S/C13H24O/c1-11(2)9-13(10-12(3)14)7-5-4-6-8-13/h11H,4-10H2,1-3H3
• InChIKey: VLOKTCQPOMDLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-methylpropyl)cyclohexyl]propan-2-one
• IUPAC Traditional name: 1-[1-(2-methylpropyl)cyclohexyl]propan-2-one
• Synonyms: 1-(1-isobutylcyclohexyl)acetone

Database IDs

• MDL Number: MFCD00101674
• PubChem SID: 162067541
• PubChem CID: 2776101

CALCULATED PROPERTIES

• Acid pKa: 19.569887
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.884587
• LogD (pH = 7.4): 3.884587
• Log P: 3.884587
• Molar Refractivity: 60.1978 cm^3
• Polarizability: 24.032774 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true