oxovanadiumbis(ylium) bis(4-oxopent-2-en-2-olate)

• ChemBase ID: 111555
• Molecular Formular: C10H14O5V
• Molecular Mass: 265.15666
• Monoisotopic Mass: 265.02808305
• SMILES: O=[V+2].C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-]
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.[V+2]=O
• InChI: InChI=1S/2C5H8O2.O.V/c2*1-4(6)3-5(2)7;;/h2*3,6H,1-2H3;;/q;;;+2/p-2
• InChIKey: JFHJZWAQYMGNBE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: oxovanadiumbis(ylium) bis(4-oxopent-2-en-2-olate)
• IUPAC Traditional name: oxovanadium(IV) bis(4-oxopent-2-en-2-olate)
• Synonyms: VANADYL ACETYLACETONATE

Database IDs

• CAS Number: 58271-97-9
• PubChem SID: 162089691
• PubChem CID: 5486770

CALCULATED PROPERTIES

• Acid pKa: 8.890059
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34432292
• LogD (pH = 7.4): 0.33067483
• Log P: 0.3444997
• Molar Refractivity: 39.1896 cm^3
• Polarizability: 10.113493 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05219848

MP Biomedicals Rare Chemical collection