4-hydroxy-4,4-diphenylbut-2-ynoic acid

• ChemBase ID: 310588
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: C(#CC(=O)O)C(c1ccccc1)(c1ccccc1)O
• Canonical SMILES: OC(=O)C#CC(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C16H12O3/c17-15(18)11-12-16(19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,19H,(H,17,18)
• InChIKey: KIUSZYPTAAVLGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4,4-diphenylbut-2-ynoic acid
• IUPAC Traditional name: 4-hydroxy-4,4-diphenylbut-2-ynoic acid
• Synonyms: 4-hydroxy-4,4-diphenylbut-2-ynoic acid

Database IDs

• CAS Number: 29262-25-7
• MDL Number: MFCD00810269

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7393261
• LogD (pH = 7.4): -0.41679615
• Log P: 3.0313911
• Molar Refractivity: 72.0455 cm^3
• Polarizability: 27.303286 Å^3
• Polar Surface Area: 57.53 Å^2