2-(4-{1-[(dimethylsilyl)oxy]-2,2-dimethylpropyl}phenyl)acetic acid

• ChemBase ID: 800805
• Molecular Formular: C15H24O3Si
• Molecular Mass: 280.43476
• Monoisotopic Mass: 280.14947116
• SMILES: C(C(=O)O)c1ccc(cc1)C(O[SiH](C)C)C(C)(C)C
• Canonical SMILES: C[SiH](OC(C(C)(C)C)c1ccc(cc1)CC(=O)O)C
• InChI: InChI=1S/C15H24O3Si/c1-15(2,3)14(18-19(4)5)12-8-6-11(7-9-12)10-13(16)17/h6-9,14,19H,10H2,1-5H3,(H,16,17)
• InChIKey: FDHXASLWGQXPJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1-[(dimethylsilyl)oxy]-2,2-dimethylpropyl}phenyl)acetic acid
• IUPAC Traditional name: (4-{1-[(dimethylsilyl)oxy]-2,2-dimethylpropyl}phenyl)acetic acid
• Synonyms: [4-(tert-Butyl-dimethyl-silanyloxymethyl)-phenyl]-acetic acid

Database IDs

• CAS Number: 886363-54-8

CALCULATED PROPERTIES

• Acid pKa: 4.140072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7839819
• LogD (pH = 7.4): 0.03987632
• Log P: 3.1604
• Molar Refractivity: 73.1398 cm^3
• Polarizability: 31.02707 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%