3-methyl-3-phenyloxolane-2,5-dione

• ChemBase ID: 249979
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: C1(=O)OC(=O)CC1(c1ccccc1)C
• Canonical SMILES: O=C1OC(=O)CC1(C)c1ccccc1
• InChI: InChI=1S/C11H10O3/c1-11(7-9(12)14-10(11)13)8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: AEEWWNZSKBVUBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-phenyloxolane-2,5-dione
• IUPAC Traditional name: 3-methyl-3-phenyloxolane-2,5-dione
• Synonyms: 3-methyl-3-phenyldihydrofuran-2,5-dione

Database IDs

• MDL Number: MFCD07329905
• PubChem SID: 164305889
• PubChem CID: 4962834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9684936
• LogD (pH = 7.4): 1.9684936
• Log P: 1.9684936
• Molar Refractivity: 49.5021 cm^3
• Polarizability: 19.651766 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 32°C
• Hydrophobicity(logP): 1.81

Product Information

• Purity: 95%