zinc(2+) ion 2-(carboxymethyl)-2-formylbutanedioate

• ChemBase ID: 120510
• Molecular Formular: C7H6O7Zn
• Molecular Mass: 267.49834
• Monoisotopic Mass: 265.94049453
• SMILES: C(C(=O)[O-])(CC(=O)[O-])(CC(=O)O)C=O.[Zn+2]
• Canonical SMILES: O=CC(C(=O)[O-])(CC(=O)O)CC(=O)[O-].[Zn+2]
• InChI: InChI=1S/C7H8O7.Zn/c8-3-7(6(13)14,1-4(9)10)2-5(11)12;/h3H,1-2H2,(H,9,10)(H,11,12)(H,13,14);/q;+2/p-2
• InChIKey: ZEHZFMYKTYYIML-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion 2-(carboxymethyl)-2-formylbutanedioate
• IUPAC Traditional name: zinc(2+) ion 2-(carboxymethyl)-2-formylbutanedioate
• Synonyms: zinc(II) 2-(carboxymethyl)-2-formylsuccinate

Database IDs

• PubChem SID: 162214863
• PubChem CID: 2771915

CALCULATED PROPERTIES

• Acid pKa: 3.3367631
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.4633503
• LogD (pH = 7.4): -9.2049675
• Log P: -1.1420791
• Molar Refractivity: 61.3449 cm^3
• Polarizability: 15.495584 Å^3
• Polar Surface Area: 134.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Zn2+