3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoic acid

• ChemBase ID: 306689
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: C(#Cc1cc(C(=O)O)ccc1)C(O)(C)C
• Canonical SMILES: OC(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C12H12O3/c1-12(2,15)7-6-9-4-3-5-10(8-9)11(13)14/h3-5,8,15H,1-2H3,(H,13,14)
• InChIKey: VKXLALQKRXWOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoic acid
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoic acid
• Synonyms: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoic acid

Database IDs

• CAS Number: 878742-28-0
• MDL Number: MFCD09037914

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.47463173
• LogD (pH = 7.4): -1.1538709
• Log P: 2.0344746
• Molar Refractivity: 54.819 cm^3
• Polarizability: 21.377699 Å^3
• Polar Surface Area: 57.53 Å^2