5-acetyl-3-phenyloxolan-2-one

• ChemBase ID: 192307
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: C1(=O)OC(CC1c1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)C1CC(C(=O)O1)c1ccccc1
• InChI: InChI=1S/C12H12O3/c1-8(13)11-7-10(12(14)15-11)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3
• InChIKey: MQUNWUCIENKGJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-3-phenyloxolan-2-one
• IUPAC Traditional name: 5-acetyl-3-phenyloxolan-2-one

Database IDs

• PubChem SID: 164248217
• PubChem CID: 3765783

CALCULATED PROPERTIES

• Acid pKa: 16.492538
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8459067
• LogD (pH = 7.4): 1.8459067
• Log P: 1.8459067
• Molar Refractivity: 54.3586 cm^3
• Polarizability: 21.489048 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds