nickel(2+) ion bis(4-cyclohexylbutanoate)

• ChemBase ID: 108976
• Molecular Formular: C20H34NiO4
• Molecular Mass: 397.17496
• Monoisotopic Mass: 396.18105247
• SMILES: [Ni+2].[O-]C(=O)CCCC1CCCCC1.[O-]C(=O)CCCC1CCCCC1
• Canonical SMILES: [O-]C(=O)CCCC1CCCCC1.[O-]C(=O)CCCC1CCCCC1.[Ni+2]
• InChI: InChI=1S/2C10H18O2.Ni/c2*11-10(12)8-4-7-9-5-2-1-3-6-9;/h2*9H,1-8H2,(H,11,12);/q;;+2/p-2
• InChIKey: LSLSVVJPMABPLC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: nickel(2+) ion bis(4-cyclohexylbutanoate)
• IUPAC Traditional name: nickel(2+) bis(4-cyclohexylbutanoate)
• Synonyms: NICKEL CYCLOHEXANEBUTYRATE

Database IDs

• CAS Number: 3906-55-6
• EC Number: 223-463-2
• PubChem SID: 162094644
• PubChem CID: 77985

CALCULATED PROPERTIES

• Acid pKa: 5.0541363
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3894231
• LogD (pH = 7.4): 0.6476406
• Log P: 2.9678953
• Molar Refractivity: 58.4601 cm^3
• Polarizability: 18.819902 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• Risk Statements: R:40-43-58
• Safety Statements: S:22-36-61

DETAILS

MP Biomedicals - 05209414

MP Biomedicals Rare Chemical collection