2,2-dimethylbut-3-enoic acid

• ChemBase ID: 798083
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C(=O)(C(C=C)(C)C)O
• Canonical SMILES: C=CC(C(=O)O)(C)C
• InChI: InChI=1S/C6H10O2/c1-4-6(2,3)5(7)8/h4H,1H2,2-3H3,(H,7,8)
• InChIKey: SCFWAOWWAANBPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylbut-3-enoic acid
• IUPAC Traditional name: 3-butenoic acid, 2,2-dimethyl-
• Synonyms: 2,2-Dimethyl-but-3-enoic acid; 2,2-dimethylbut-3-enoic acid

Database IDs

• CAS Number: 10276-09-2

CALCULATED PROPERTIES

• Acid pKa: 4.837966
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9697669
• LogD (pH = 7.4): -0.80199516
• Log P: 1.7167714
• Molar Refractivity: 30.9912 cm^3
• Polarizability: 12.059587 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%