methyl 2-diethoxyphosphorylpropanoate

C8H17O5P — CID 11401826

IUPACmethyl 2-diethoxyphosphorylpropanoate
SMILESCCOP(=O)(OCC)C(C)C(=O)OC
InChIInChI=1S/C8H17O5P/c1-5-12-14(10,13-6-2)7(3)8(9)11-4/h7H,5-6H2,1-4H3
InChIKeyHVXZTKUWRZCWHG-UHFFFAOYSA-N
MW224.19 g/mol
LogP1.81
Rot. Bonds6

About methyl 2-diethoxyphosphorylpropanoate

methyl 2-diethoxyphosphorylpropanoate (PubChem CID 11401826) has the molecular formula C8H17O5P and a molecular weight of 224.19 g/mol. Its IUPAC name is methyl 2-diethoxyphosphorylpropanoate.

Molecular Properties

Compound Namemethyl 2-diethoxyphosphorylpropanoate
PubChem CID11401826
Molecular FormulaC8H17O5P
Molecular Weight224.19 g/mol
Exact Mass224.08
IUPAC Namemethyl 2-diethoxyphosphorylpropanoate
SMILESCCOP(=O)(OCC)C(C)C(=O)OC
InChIInChI=1S/C8H17O5P/c1-5-12-14(10,13-6-2)7(3)8(9)11-4/h7H,5-6H2,1-4H3
InChIKeyHVXZTKUWRZCWHG-UHFFFAOYSA-N
XLogP1.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Triethyl phosphonoacetate
CID 13345
Dimethyl (2-acetoxyethyl)phosphonate
CID 198200
Methyl diethylphosphonoacetate
CID 66113
Triethyl 2-phosphonopropionate
CID 107155
tert-Butyl diethylphosphonoacetate
CID 2773685
Phosphonic acid, (3-(acetyloxy)propyl)-, dimethyl ester
CID 217647
Ethyl (dimethoxyphosphinoyl)acetate
CID 67555
Ethyl 2-(diethoxyphosphoryl)butanoate
CID 229053
Triethyl 4-phosphonobutyrate
CID 281201
Diisopropyl (ethoxycarbonylmethyl)phosphonate
CID 1800506
Triethyl 2-fluoro-2-phosphonoacetate
CID 2734865
Propan-2-yl 2-(diethoxyphosphoryl)acetate
CID 12924868

Frequently Asked Questions

What is the IUPAC name of methyl 2-diethoxyphosphorylpropanoate?
The IUPAC name of methyl 2-diethoxyphosphorylpropanoate (CID 11401826) is methyl 2-diethoxyphosphorylpropanoate.
What is the SMILES notation for methyl 2-diethoxyphosphorylpropanoate?
The canonical SMILES for methyl 2-diethoxyphosphorylpropanoate is CCOP(=O)(OCC)C(C)C(=O)OC.
What is the InChIKey of methyl 2-diethoxyphosphorylpropanoate?
The InChIKey is HVXZTKUWRZCWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O5P/c1-5-12-14(10,13-6-2)7(3)8(9)11-4/h7H,5-6H2,1-4H3.
What are the key properties of methyl 2-diethoxyphosphorylpropanoate?
methyl 2-diethoxyphosphorylpropanoate has a molecular weight of 224.19 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diethoxyphosphorylpropanoate is sourced from PubChem (CID 11401826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).