3-methyl-3-(2-methylpropyl)oxolane-2,5-dione

• ChemBase ID: 285379
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: C1(=O)OC(=O)CC1(CC(C)C)C
• Canonical SMILES: CC(CC1(C)CC(=O)OC1=O)C
• InChI: InChI=1S/C9H14O3/c1-6(2)4-9(3)5-7(10)12-8(9)11/h6H,4-5H2,1-3H3
• InChIKey: STCQBUQMHAHLHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-(2-methylpropyl)oxolane-2,5-dione
• IUPAC Traditional name: 3-methyl-3-(2-methylpropyl)oxolane-2,5-dione
• Synonyms: 3-methyl-3-(2-methylpropyl)oxolane-2,5-dione

Database IDs

• MDL Number: MFCD11134325
• PubChem SID: 180670910
• PubChem CID: 43134844

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0108461
• LogD (pH = 7.4): 2.0108461
• Log P: 2.0108461
• Molar Refractivity: 43.1577 cm^3
• Polarizability: 17.447 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.623

Product Information

• Purity: 95%