methyl 5-(dimethoxyphosphoryl)pentanoate

• ChemBase ID: 74977
• Molecular Formular: C8H17O5P
• Molecular Mass: 224.191341
• Monoisotopic Mass: 224.08136027
• SMILES: P(=O)(OC)(CCCCC(=O)OC)OC
• Canonical SMILES: COC(=O)CCCCP(=O)(OC)OC
• InChI: InChI=1S/C8H17O5P/c1-11-8(9)6-4-5-7-14(10,12-2)13-3/h4-7H2,1-3H3
• InChIKey: MLNVYQMAHFQICS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(dimethoxyphosphoryl)pentanoate
• IUPAC Traditional name: methyl 5-(dimethoxyphosphoryl)pentanoate
• Synonyms: Methyl 5-(dimethoxyphosphoryl)pentanoate; Dimethyl [4-(methoxycarbonyl)but-1-yl]phosphonate

Database IDs

• MDL Number: MFCD03453068
• PubChem SID: 162039895
• PubChem CID: 2773775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.40966618
• LogD (pH = 7.4): 0.40966618
• Log P: 0.40966618
• Molar Refractivity: 51.1755 cm^3
• Polarizability: 21.043863 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant