2-cyanohex-2-enoic acid

• ChemBase ID: 242104
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: C(=C\CCC)(\C(=O)O)/C#N
• Canonical SMILES: CCC/C=C(\C(=O)O)/C#N
• InChI: InChI=1S/C7H9NO2/c1-2-3-4-6(5-8)7(9)10/h4H,2-3H2,1H3,(H,9,10)
• InChIKey: RMCPVXOVNVHHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyanohex-2-enoic acid
• IUPAC Traditional name: 2-cyanohex-2-enoic acid
• Synonyms: 2-cyanohex-2-enoic acid

Database IDs

• MDL Number: MFCD00021715
• PubChem SID: 164298014
• PubChem CID: 71756941

CALCULATED PROPERTIES

• Acid pKa: 2.8601034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9676368
• LogD (pH = 7.4): -1.8684471
• Log P: 1.6205783
• Molar Refractivity: 37.2205 cm^3
• Polarizability: 13.772186 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 1.341

Product Information

• Purity: 95%