2-cyano-5-methyl-2-(3-methylbut-2-en-1-yl)hex-4-enoic acid

• ChemBase ID: 73945
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: OC(=O)C(CC=C(C)C)(CC=C(C)C)C#N
• Canonical SMILES: N#CC(C(=O)O)(CC=C(C)C)CC=C(C)C
• InChI: InChI=1S/C13H19NO2/c1-10(2)5-7-13(9-14,12(15)16)8-6-11(3)4/h5-6H,7-8H2,1-4H3,(H,15,16)
• InChIKey: SASKPRUTXWPBDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-5-methyl-2-(3-methylbut-2-en-1-yl)hex-4-enoic acid
• IUPAC Traditional name: 2-cyano-5-methyl-2-(3-methylbut-2-en-1-yl)hex-4-enoic acid
• Synonyms: 2-cyano-5-methyl-2-(3-methylbut-2-enyl)hex-4-enoic acid; 5-Cyano-2,8-dimethylnon-2,7-dien-5-oic acid

Database IDs

• CAS Number: 189640-37-7
• MDL Number: MFCD02090602
• PubChem SID: 162038864
• PubChem CID: 2775833

CALCULATED PROPERTIES

• Acid pKa: 3.4779942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2433028
• LogD (pH = 7.4): -0.12571791
• Log P: 3.2561233
• Molar Refractivity: 65.4458 cm^3
• Polarizability: 24.541798 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-71°C

Safety Information

• Storage Warning: Toxic/Corrosive

Product Information

• Purity: 97%