iron(3+) ion tripentanoate

• ChemBase ID: 110666
• Molecular Formular: C15H27FeO6
• Molecular Mass: 359.21628
• Monoisotopic Mass: 359.11570108
• SMILES: [Fe+3].CCCCC(=O)[O-].CCCCC(=O)[O-].CCCCC(=O)[O-]
• Canonical SMILES: CCCCC(=O)[O-].CCCCC(=O)[O-].CCCCC(=O)[O-].[Fe+3]
• InChI: InChI=1S/3C5H10O2.Fe/c3*1-2-3-4-5(6)7;/h3*2-4H2,1H3,(H,6,7);/q;;;+3/p-3
• InChIKey: RHAYTLAXRWFCKG-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion tripentanoate
• IUPAC Traditional name: ferric iron trivalerate
• Synonyms: FERRIC VALERATE

Database IDs

• CAS Number: 10450-56-3
• PubChem SID: 162089338
• PubChem CID: 22354826

CALCULATED PROPERTIES

• Acid pKa: 5.0138073
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.75783914
• LogD (pH = 7.4): -0.9914923
• Log P: 1.3663274
• Molar Refractivity: 37.3097 cm^3
• Polarizability: 10.361316 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215876

MP Biomedicals Rare Chemical collection