2-(5,5-dimethyloxolan-2-yl)cyclohexan-1-one

• ChemBase ID: 188156
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: O1C(C2C(=O)CCCC2)CCC1(C)C
• Canonical SMILES: O=C1CCCCC1C1CCC(O1)(C)C
• InChI: InChI=1S/C12H20O2/c1-12(2)8-7-11(14-12)9-5-3-4-6-10(9)13/h9,11H,3-8H2,1-2H3
• InChIKey: KJHYLOVDJJYXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,5-dimethyloxolan-2-yl)cyclohexan-1-one
• IUPAC Traditional name: 2-(5,5-dimethyloxolan-2-yl)cyclohexan-1-one

Database IDs

• PubChem SID: 164244066
• PubChem CID: 4670788

CALCULATED PROPERTIES

• Acid pKa: 19.645292
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.556252
• LogD (pH = 7.4): 2.556252
• Log P: 2.556252
• Molar Refractivity: 55.616 cm^3
• Polarizability: 22.13721 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds