3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoic acid

• ChemBase ID: 242302
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(C(=O)O)(C(c1cc(O)ccc1)O)(C)C
• Canonical SMILES: Oc1cccc(c1)C(C(C(=O)O)(C)C)O
• InChI: InChI=1S/C11H14O4/c1-11(2,10(14)15)9(13)7-4-3-5-8(12)6-7/h3-6,9,12-13H,1-2H3,(H,14,15)
• InChIKey: QJBIZXXUKJVWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoic acid
• IUPAC Traditional name: 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoic acid
• Synonyms: 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoic acid

Database IDs

• MDL Number: MFCD16749833
• PubChem SID: 164298212
• PubChem CID: 62396086

CALCULATED PROPERTIES

• Acid pKa: 4.0688224
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.33250853
• LogD (pH = 7.4): -1.3468343
• Log P: 1.7760944
• Molar Refractivity: 54.3845 cm^3
• Polarizability: 21.2997 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 0.664

Product Information

• Purity: 95%