diethyl (3,3-diethoxypropyl)phosphonate

• ChemBase ID: 74920
• Molecular Formular: C11H25O5P
• Molecular Mass: 268.286961
• Monoisotopic Mass: 268.14396053
• SMILES: P(=O)(OCC)(OCC)CCC(OCC)OCC
• Canonical SMILES: CCOC(CCP(=O)(OCC)OCC)OCC
• InChI: InChI=1S/C11H25O5P/c1-5-13-11(14-6-2)9-10-17(12,15-7-3)16-8-4/h11H,5-10H2,1-4H3
• InChIKey: WKPXMGJOGYEGNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (3,3-diethoxypropyl)phosphonate
• IUPAC Traditional name: diethyl 3,3-diethoxypropylphosphonate
• Synonyms: 3-(Diethoxyphosphoryl)propanaldehyde diethyl acetal; Diethyl (3,3-diethoxyprop-1-yl)phosphonate

Database IDs

• CAS Number: 15110-17-5
• MDL Number: MFCD00800259
• PubChem SID: 162039838
• PubChem CID: 328856

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5118221
• LogD (pH = 7.4): 1.5118221
• Log P: 1.5118221
• Molar Refractivity: 66.5372 cm^3
• Polarizability: 27.115934 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant