4-hydroxy-4-(4-methylphenyl)butanoic acid

• ChemBase ID: 17642
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(C(CCC(=O)O)O)ccc(cc1)C
• Canonical SMILES: OC(c1ccc(cc1)C)CCC(=O)O
• InChI: InChI=1S/C11H14O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-5,10,12H,6-7H2,1H3,(H,13,14)
• InChIKey: VKVBWRIOCRUFGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(4-methylphenyl)butanoic acid
• IUPAC Traditional name: 4-hydroxy-4-(4-methylphenyl)butanoic acid
• Synonyms: 4-Hydroxy-4-p-tolyl-butyric acid

Database IDs

• MDL Number: MFCD07186515
• PubChem SID: 160980949
• PubChem CID: 3163602

CALCULATED PROPERTIES

• Acid pKa: 4.621237
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.85102457
• LogD (pH = 7.4): -0.9257679
• Log P: 1.7827418
• Molar Refractivity: 53.1243 cm^3
• Polarizability: 20.590141 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false