5-hydroxy-5-(prop-1-en-2-yl)-2,5-dihydrofuran-2-one

• ChemBase ID: 128848
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: CC(=C)C1(C=CC(=O)O1)O
• Canonical SMILES: CC(=C)C1(O)OC(=O)C=C1
• InChI: InChI=1S/C7H8O3/c1-5(2)7(9)4-3-6(8)10-7/h3-4,9H,1H2,2H3
• InChIKey: LAINVTIQNBIOEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-5-(prop-1-en-2-yl)-2,5-dihydrofuran-2-one
• IUPAC Traditional name: penicillic acid
• Synonyms: Penicillic acid

Database IDs

• CAS Number: 90-65-3
• PubChem SID: 162223152
• PubChem CID: 1268111; 304729
• KEGG ID: C19495
• Wikipedia Title: Penicillic_acid

CALCULATED PROPERTIES

• Acid pKa: 10.92563
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3813081
• LogD (pH = 7.4): 1.3811804
• Log P: 1.3813097
• Molar Refractivity: 35.8296 cm^3
• Polarizability: 13.83092 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true