2-cyclopentylethan-1-ol cyclopentane iron

• ChemBase ID: 110066
• Molecular Formular: C12H24FeO
• Molecular Mass: 240.16336
• Monoisotopic Mass: 240.11765289
• SMILES: [Fe].C1CCCC1.OCCC1CCCC1
• Canonical SMILES: C1CCCC1.OCCC1CCCC1.[Fe]
• InChI: InChI=1S/C7H14O.C5H10.Fe/c8-6-5-7-3-1-2-4-7;1-2-4-5-3-1;/h7-8H,1-6H2;1-5H2
• InChIKey: SNARYPDREKUDMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentylethan-1-ol cyclopentane iron
• IUPAC Traditional name: 2-hydroxyethylcyclopentane cyclopentamin iron
• Synonyms: HYDROXYETHYLFERROCENE

Database IDs

• CAS Number: 53954-85-1
• PubChem SID: 162095559
• PubChem CID: 25021774

CALCULATED PROPERTIES

• Acid pKa: 17.086626
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5177524
• LogD (pH = 7.4): 1.5177525
• Log P: 1.5177525
• Molar Refractivity: 34.0833 cm^3
• Polarizability: 13.512976 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213600

MP Biomedicals Rare Chemical collection