3-cyclohexyl-3-methyloxolane-2,5-dione

• ChemBase ID: 268340
• Molecular Formular: C11H16O3
• Molecular Mass: 196.24294
• Monoisotopic Mass: 196.10994437
• SMILES: C1(=O)OC(=O)CC1(C1CCCCC1)C
• Canonical SMILES: O=C1OC(=O)C(C1)(C)C1CCCCC1
• InChI: InChI=1S/C11H16O3/c1-11(7-9(12)14-10(11)13)8-5-3-2-4-6-8/h8H,2-7H2,1H3
• InChIKey: OVNZJADZDSZWRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-3-methyloxolane-2,5-dione
• IUPAC Traditional name: 3-cyclohexyl-3-methyloxolane-2,5-dione
• Synonyms: 3-cyclohexyl-3-methyloxolane-2,5-dione

Database IDs

• MDL Number: MFCD12065586
• PubChem SID: 164324250
• PubChem CID: 13328987

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4362574
• LogD (pH = 7.4): 2.4362574
• Log P: 2.4362574
• Molar Refractivity: 50.5575 cm^3
• Polarizability: 20.395075 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.197

Product Information

• Purity: 95%