2-{[(dioxidophosphanyl)oxy]methyl}-2-ethylpropane-1,3-diol

• ChemBase ID: 130012
• Molecular Formular: C6H13O5P--
• Molecular Mass: 196.138181
• Monoisotopic Mass: 196.05006015
• SMILES: [O-]P([O-])OCC(CO)(CO)CC
• Canonical SMILES: CCC(COP([O-])[O-])(CO)CO
• InChI: InChI=1S/C6H13O5P/c1-2-6(3-7,4-8)5-11-12(9)10/h7-8H,2-5H2,1H3/q-2
• InChIKey: HRTRCTUERSFDLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(dioxidophosphanyl)oxy]methyl}-2-ethylpropane-1,3-diol
• IUPAC Traditional name: trimethylolpropane phosphite
• Synonyms: EtCage; Trimethylolpropane phosphite

Database IDs

• CAS Number: 824-11-3
• PubChem SID: 162224298
• PubChem CID: 23617264
• Chemspider ID: 19953876
• Wikipedia Title: Trimethylolpropane_phosphite

CALCULATED PROPERTIES

• Acid pKa: 14.657074
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0392
• LogD (pH = 7.4): -1.0392001
• Log P: -1.0392
• Molar Refractivity: 43.0614 cm^3
• Polarizability: 17.312256 Å^3
• Polar Surface Area: 95.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true