potassium 1-cyano-5-methylhex-1-en-2-olate

• ChemBase ID: 247097
• Molecular Formular: C8H12KNO
• Molecular Mass: 177.28528
• Monoisotopic Mass: 177.05559569
• SMILES: N#C/C=C(\[O-])/CCC(C)C.[K+]
• Canonical SMILES: CC(CC/C(=C/C#N)/[O-])C.[K+]
• InChI: InChI=1S/C8H13NO.K/c1-7(2)3-4-8(10)5-6-9;/h5,7,10H,3-4H2,1-2H3;/q;+1/p-1
• InChIKey: HTILNBGUBBJTSK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 1-cyano-5-methylhex-1-en-2-olate
• IUPAC Traditional name: potassium 1-cyano-5-methylhex-1-en-2-olate
• Synonyms: potassium 1-cyano-5-methylhex-1-en-2-olate

Database IDs

• PubChem SID: 164303007
• PubChem CID: 71758146

CALCULATED PROPERTIES

• Acid pKa: 8.238492
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9373765
• LogD (pH = 7.4): 1.8793639
• Log P: 1.9381685
• Molar Refractivity: 52.8924 cm^3
• Polarizability: 15.391581 Å^3
• Polar Surface Area: 46.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -1.581

Product Information

• Purity: 95%