calcium bis(4-oxopentanoate)

• ChemBase ID: 106890
• Molecular Formular: C10H14CaO6
• Molecular Mass: 270.29256
• Monoisotopic Mass: 270.04162915
• SMILES: [Ca+2].CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CCC(=O)C.[O-]C(=O)CCC(=O)C.[Ca+2]
• InChI: InChI=1S/2C5H8O3.Ca/c2*1-4(6)2-3-5(7)8;/h2*2-3H2,1H3,(H,7,8);/q;;+2/p-2
• InChIKey: APKDPOQXVKRLEP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(4-oxopentanoate)
• IUPAC Traditional name: calcium(2+) bis(4-oxopentanoate)
• Synonyms: CALCIUM LEVULINATE

Database IDs

• CAS Number: 123-76-2
• PubChem SID: 162093469
• PubChem CID: 11578

CALCULATED PROPERTIES

• Acid pKa: 4.321649
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2731656
• LogD (pH = 7.4): -3.0159836
• Log P: -0.06885745
• Molar Refractivity: 37.9252 cm^3
• Polarizability: 10.506555 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201785

MP Biomedicals Rare Chemical collection