diethyl (prop-1-en-1-yl)phosphonate

• ChemBase ID: 74949
• Molecular Formular: C7H15O3P
• Molecular Mass: 178.165961
• Monoisotopic Mass: 178.07588097
• SMILES: P(=O)(/C=C/C)(OCC)OCC
• Canonical SMILES: CCOP(=O)(/C=C/C)OCC
• InChI: InChI=1S/C7H15O3P/c1-4-7-11(8,9-5-2)10-6-3/h4,7H,5-6H2,1-3H3
• InChIKey: VBHYLCOEVPIQKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (prop-1-en-1-yl)phosphonate
• IUPAC Traditional name: diethyl prop-1-en-1-ylphosphonate
• Synonyms: Diethyl(prop-1(E)-enyl)phosphonate, tech

Database IDs

• CAS Number: 5954-65-4
• MDL Number: MFCD00463609
• PubChem SID: 162039867
• PubChem CID: 5702572

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5167662
• LogD (pH = 7.4): 1.5167662
• Log P: 1.5167662
• Molar Refractivity: 45.4703 cm^3
• Polarizability: 18.082176 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true