iron(2+) ion bis(2-ethylhexanoate)

• ChemBase ID: 109100
• Molecular Formular: C16H30FeO4
• Molecular Mass: 342.252
• Monoisotopic Mass: 342.14934694
• SMILES: [Fe+2].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-]
• Canonical SMILES: CCCCC(C(=O)[O-])CC.CCCCC(C(=O)[O-])CC.[Fe+2]
• InChI: InChI=1S/2C8H16O2.Fe/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2
• InChIKey: SMSVUYQRWYTTLI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(2+) ion bis(2-ethylhexanoate)
• IUPAC Traditional name: iron ion(2+) bis(2-ethylhexanoate)
• Synonyms: FERROUS OCTOATE, 50% SOLUTION IN WATER

Database IDs

• CAS Number: 19583-54-1
• PubChem SID: 162096079
• PubChem CID: 88158

CALCULATED PROPERTIES

• Acid pKa: 5.144522
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2845745
• LogD (pH = 7.4): 0.563084
• Log P: 2.7984512
• Molar Refractivity: 51.0862 cm^3
• Polarizability: 15.86637 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true