3-methyl-3-(propan-2-yl)oxolane-2,5-dione

• ChemBase ID: 252022
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: C1(=O)OC(=O)CC1(C(C)C)C
• Canonical SMILES: CC(C1(C)CC(=O)OC1=O)C
• InChI: InChI=1S/C8H12O3/c1-5(2)8(3)4-6(9)11-7(8)10/h5H,4H2,1-3H3
• InChIKey: CRWBPFAFNCRLIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-(propan-2-yl)oxolane-2,5-dione
• IUPAC Traditional name: 3-isopropyl-3-methyloxolane-2,5-dione
• Synonyms: 3-isopropyl-3-methyldihydrofuran-2,5-dione

Database IDs

• MDL Number: MFCD07847845
• PubChem SID: 164307932
• PubChem CID: 16227074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5662774
• LogD (pH = 7.4): 1.5662774
• Log P: 1.5662774
• Molar Refractivity: 38.5567 cm^3
• Polarizability: 15.617719 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.094

Product Information

• Purity: 95%