ethyl 5-(diethoxyphosphoryl)pentanoate

• ChemBase ID: 74923
• Molecular Formular: C11H23O5P
• Molecular Mass: 266.271081
• Monoisotopic Mass: 266.12831047
• SMILES: P(=O)(OCC)(OCC)CCCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCCP(=O)(OCC)OCC
• InChI: InChI=1S/C11H23O5P/c1-4-14-11(12)9-7-8-10-17(13,15-5-2)16-6-3/h4-10H2,1-3H3
• InChIKey: BUDJSZHTNJUBIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(diethoxyphosphoryl)pentanoate
• IUPAC Traditional name: ethyl 5-(diethoxyphosphoryl)pentanoate
• Synonyms: Ethyl 5-(diethoxyphosphoryl)pentanoate; Diethyl [4-(ethoxycarbonyl)but-1-yl]phosphonate

Database IDs

• CAS Number: 2323-74-2
• MDL Number: MFCD01631209
• PubChem SID: 162039841
• PubChem CID: 2773707

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4590185
• LogD (pH = 7.4): 1.4590185
• Log P: 1.4590185
• Molar Refractivity: 65.4213 cm^3
• Polarizability: 26.508768 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant