3,3-dimethylpent-4-enoic acid

• ChemBase ID: 308580
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C(=O)(CC(C=C)(C)C)O
• Canonical SMILES: C=CC(CC(=O)O)(C)C
• InChI: InChI=1S/C7H12O2/c1-4-7(2,3)5-6(8)9/h4H,1,5H2,2-3H3,(H,8,9)
• InChIKey: FYYOTZLMLLTWAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylpent-4-enoic acid
• IUPAC Traditional name: 3,3-dimethylpent-4-enoic acid
• Synonyms: 3,3-dimethyl-4-pentenoic acid

Database IDs

• CAS Number: 7796-73-8
• MDL Number: MFCD03425851

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0644208
• LogD (pH = 7.4): -0.6790936
• Log P: 1.6494057
• Molar Refractivity: 35.5404 cm^3
• Polarizability: 13.895591 Å^3
• Polar Surface Area: 37.3 Å^2