2-[4-(2-hydroxy-2-methylpropyl)phenyl]prop-2-enoic acid

• ChemBase ID: 173816
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: c1cc(ccc1CC(C)(O)C)C(=C)C(=O)O
• Canonical SMILES: C=C(c1ccc(cc1)CC(O)(C)C)C(=O)O
• InChI: InChI=1S/C13H16O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,16H,1,8H2,2-3H3,(H,14,15)
• InChIKey: UTFNEPGQCUXCCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-hydroxy-2-methylpropyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 2-[4-(2-hydroxy-2-methylpropyl)phenyl]prop-2-enoic acid
• Synonyms: 2-[4-(2-Hydroxy-2-methyl-propyl)-phenyl]-acrylic Acid; 2-[p-(2-Methyl-2-hydroxypropyl)phenyl]propenoic Acid

Database IDs

• CAS Number: 75626-01-6
• PubChem SID: 164229726
• PubChem CID: 12617414

CALCULATED PROPERTIES

• Acid pKa: 4.555421
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4293135
• LogD (pH = 7.4): -0.3441416
• Log P: 2.4194982
• Molar Refractivity: 62.3714 cm^3
• Polarizability: 24.090431 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Pale Yellow Solid