ethyl 2-diethoxyphosphorylacetate

C8H17O5P — CID 13345

IUPACethyl 2-diethoxyphosphorylacetate
SMILESCCOC(=O)CP(=O)(OCC)OCC
InChIInChI=1S/C8H17O5P/c1-4-11-8(9)7-14(10,12-5-2)13-6-3/h4-7H2,1-3H3
InChIKeyGGUBFICZYGKNTD-UHFFFAOYSA-N
MW224.19 g/mol
LogP1.82
Rot. Bonds7

About ethyl 2-diethoxyphosphorylacetate

ethyl 2-diethoxyphosphorylacetate (PubChem CID 13345) has the molecular formula C8H17O5P and a molecular weight of 224.19 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphorylacetate.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphorylacetate
PubChem CID13345
Molecular FormulaC8H17O5P
Molecular Weight224.19 g/mol
Exact Mass224.08
IUPAC Nameethyl 2-diethoxyphosphorylacetate
SMILESCCOC(=O)CP(=O)(OCC)OCC
InChIInChI=1S/C8H17O5P/c1-4-11-8(9)7-14(10,12-5-2)13-6-3/h4-7H2,1-3H3
InChIKeyGGUBFICZYGKNTD-UHFFFAOYSA-N
XLogP1.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphorylacetate?
The IUPAC name of ethyl 2-diethoxyphosphorylacetate (CID 13345) is ethyl 2-diethoxyphosphorylacetate.
What is the SMILES notation for ethyl 2-diethoxyphosphorylacetate?
The canonical SMILES for ethyl 2-diethoxyphosphorylacetate is CCOC(=O)CP(=O)(OCC)OCC.
What is the InChIKey of ethyl 2-diethoxyphosphorylacetate?
The InChIKey is GGUBFICZYGKNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O5P/c1-4-11-8(9)7-14(10,12-5-2)13-6-3/h4-7H2,1-3H3.
What are the key properties of ethyl 2-diethoxyphosphorylacetate?
ethyl 2-diethoxyphosphorylacetate has a molecular weight of 224.19 g/mol, XLogP of 1.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diethoxyphosphorylacetate is sourced from PubChem (CID 13345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).