2,2-dimethylbut-3-ynoic acid

• ChemBase ID: 294760
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: C#CC(C)(C)C(=O)O
• Canonical SMILES: C#CC(C(=O)O)(C)C
• InChI: InChI=1S/C6H8O2/c1-4-6(2,3)5(7)8/h1H,2-3H3,(H,7,8)
• InChIKey: WCDPCILUMOPENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylbut-3-ynoic acid
• IUPAC Traditional name: 2,2-dimethylbut-3-ynoic acid
• Synonyms: 2,2-Dimethylbut-3-ynoic acid; 2,2-DIMETHYL-BUT-3-YNOIC ACID

Database IDs

• CAS Number: 56663-76-4
• MDL Number: MFCD03093337
• PubChem SID: 180680291
• PubChem CID: 13905647

CALCULATED PROPERTIES

• Acid pKa: 4.210085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0955409
• LogD (pH = 7.4): -1.8129644
• Log P: 1.2136046
• Molar Refractivity: 29.4087 cm^3
• Polarizability: 11.221645 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%