3-hydroxy-3-(4-methoxyphenyl)-2-methylpropanoic acid

• ChemBase ID: 235365
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(C(=O)O)(C(c1ccc(cc1)OC)O)C
• Canonical SMILES: COc1ccc(cc1)C(C(C(=O)O)C)O
• InChI: InChI=1S/C11H14O4/c1-7(11(13)14)10(12)8-3-5-9(15-2)6-4-8/h3-7,10,12H,1-2H3,(H,13,14)
• InChIKey: YNFBEQICUMUBDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-(4-methoxyphenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 3-hydroxy-3-(4-methoxyphenyl)-2-methylpropanoic acid
• Synonyms: 3-hydroxy-3-(4-methoxyphenyl)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD16749542
• PubChem SID: 164291275
• PubChem CID: 14927309

CALCULATED PROPERTIES

• Acid pKa: 4.1026287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.04525997
• LogD (pH = 7.4): -1.7313106
• Log P: 1.3659742
• Molar Refractivity: 54.3658 cm^3
• Polarizability: 21.368687 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.851

Product Information

• Purity: 95%