3-[3-(benzyloxy)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid

• ChemBase ID: 242750
• Molecular Formular: C18H20O4
• Molecular Mass: 300.349
• Monoisotopic Mass: 300.13615912
• SMILES: C(C(=O)O)(C(c1cc(OCc2ccccc2)ccc1)O)(C)C
• Canonical SMILES: OC(=O)C(C(c1cccc(c1)OCc1ccccc1)O)(C)C
• InChI: InChI=1S/C18H20O4/c1-18(2,17(20)21)16(19)14-9-6-10-15(11-14)22-12-13-7-4-3-5-8-13/h3-11,16,19H,12H2,1-2H3,(H,20,21)
• InChIKey: KXIZDHAFHFEPOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(benzyloxy)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid
• IUPAC Traditional name: 3-[3-(benzyloxy)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid
• Synonyms: 3-[3-(benzyloxy)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid

Database IDs

• MDL Number: MFCD22566088
• PubChem SID: 164298660
• PubChem CID: 71757074

CALCULATED PROPERTIES

• Acid pKa: 3.9861398
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1236684
• LogD (pH = 7.4): 0.4794956
• Log P: 3.6464615
• Molar Refractivity: 83.4794 cm^3
• Polarizability: 32.765877 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 3.018

Product Information

• Purity: 95%