4-(2-methoxypropan-2-yl)benzoic acid

• ChemBase ID: 244360
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(c1ccc(C(OC)(C)C)cc1)O
• Canonical SMILES: COC(c1ccc(cc1)C(=O)O)(C)C
• InChI: InChI=1S/C11H14O3/c1-11(2,14-3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
• InChIKey: RVMRYQGFJASPGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxypropan-2-yl)benzoic acid
• IUPAC Traditional name: 4-(2-methoxypropan-2-yl)benzoic acid
• Synonyms: 4-(2-methoxypropan-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD20484015
• PubChem SID: 164300270
• PubChem CID: 18174432

CALCULATED PROPERTIES

• Acid pKa: 4.0619326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7536376
• LogD (pH = 7.4): -0.9187199
• Log P: 2.203757
• Molar Refractivity: 53.9383 cm^3
• Polarizability: 20.707062 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.391

Product Information

• Purity: 95%