zinc(2+) ion bis(2-(butoxycarbonyl)benzoate)

• ChemBase ID: 111565
• Molecular Formular: C24H26O8Zn
• Molecular Mass: 507.83844
• Monoisotopic Mass: 506.09190979
• SMILES: [Zn+2].CCCCOC(=O)c1ccccc1C(=O)[O-].CCCCOC(=O)c1ccccc1C(=O)[O-]
• Canonical SMILES: CCCCOC(=O)c1ccccc1C(=O)[O-].CCCCOC(=O)c1ccccc1C(=O)[O-].[Zn+2]
• InChI: InChI=1S/2C12H14O4.Zn/c2*1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14;/h2*4-7H,2-3,8H2,1H3,(H,13,14);/q;;+2/p-2
• InChIKey: QDPBLJFTRKLLAO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion bis(2-(butoxycarbonyl)benzoate)
• IUPAC Traditional name: zinc, ion (zn2+) bis(2-(butoxycarbonyl)benzoate)
• Synonyms: ZINC BUTYL PHTHALATE

Database IDs

• PubChem SID: 162106580
• PubChem CID: 25022294

CALCULATED PROPERTIES

• Acid pKa: 3.0847273
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5734326
• LogD (pH = 7.4): -0.5054223
• Log P: 2.9582047
• Molar Refractivity: 70.0502 cm^3
• Polarizability: 22.539112 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05219897

MP Biomedicals Rare Chemical collection