[(8-hydroxyoctyl)oxy]titaniumoylol

• ChemBase ID: 112452
• Molecular Formular: C8H18O4Ti
• Molecular Mass: 226.09312
• Monoisotopic Mass: 226.06845536
• SMILES: OCCCCCCCCO[Ti](=O)O
• Canonical SMILES: OCCCCCCCCO[Ti](=O)O
• InChI: InChI=1S/C8H17O2.H2O.O.Ti/c9-7-5-3-1-2-4-6-8-10;;;/h9H,1-8H2;1H2;;/q-1;;;+2/p-1
• InChIKey: FWOFGRWVLJMHGS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(8-hydroxyoctyl)oxy]titaniumoylol
• IUPAC Traditional name: [(8-hydroxyoctyl)oxy]titaniumoylol
• Synonyms: OCTYLENE GLYCOL TITANATE

Database IDs

• PubChem SID: 162106678
• PubChem CID: 21881282

CALCULATED PROPERTIES

• Acid pKa: 12.975399
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.64959997
• LogD (pH = 7.4): 0.64959884
• Log P: 0.6496
• Molar Refractivity: 45.2607 cm^3
• Polarizability: 20.679619 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224045

MP Biomedicals Rare Chemical collection