5-(diphenylmethoxy)-4,5-dioxopentanoic acid

• ChemBase ID: 798255
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: C(=O)(CCC(=O)C(=O)OC(c1ccccc1)c1ccccc1)O
• Canonical SMILES: O=C(C(=O)CCC(=O)O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H16O5/c19-15(11-12-16(20)21)18(22)23-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,17H,11-12H2,(H,20,21)
• InChIKey: RQSAPGZHSFIDRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(diphenylmethoxy)-4,5-dioxopentanoic acid
• IUPAC Traditional name: 5-(diphenylmethoxy)-4,5-dioxopentanoic acid
• Synonyms: 5-(benzhydryloxy)-4,5-dioxopentanoic acid

Database IDs

• CAS Number: 108050-22-2

CALCULATED PROPERTIES

• Acid pKa: 3.8965535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.16966
• LogD (pH = 7.4): 0.563309
• Log P: 3.7786775
• Molar Refractivity: 82.5475 cm^3
• Polarizability: 32.32545 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%