prop-2-enyl 2-diethoxyphosphorylacetate

C9H17O5P — CID 4583084

IUPACprop-2-enyl 2-diethoxyphosphorylacetate
SMILESC=CCOC(=O)CP(=O)(OCC)OCC
InChIInChI=1S/C9H17O5P/c1-4-7-12-9(10)8-15(11,13-5-2)14-6-3/h4H,1,5-8H2,2-3H3
InChIKeyUSZLAMOPIWNLPH-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.98
Rot. Bonds8

About prop-2-enyl 2-diethoxyphosphorylacetate

prop-2-enyl 2-diethoxyphosphorylacetate (PubChem CID 4583084) has the molecular formula C9H17O5P and a molecular weight of 236.20 g/mol. Its IUPAC name is prop-2-enyl 2-diethoxyphosphorylacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-diethoxyphosphorylacetate
PubChem CID4583084
Molecular FormulaC9H17O5P
Molecular Weight236.20 g/mol
Exact Mass236.08
IUPAC Nameprop-2-enyl 2-diethoxyphosphorylacetate
SMILESC=CCOC(=O)CP(=O)(OCC)OCC
InChIInChI=1S/C9H17O5P/c1-4-7-12-9(10)8-15(11,13-5-2)14-6-3/h4H,1,5-8H2,2-3H3
InChIKeyUSZLAMOPIWNLPH-UHFFFAOYSA-N
XLogP1.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-diethoxyphosphorylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-diethoxyphosphorylacetate?
The IUPAC name of prop-2-enyl 2-diethoxyphosphorylacetate (CID 4583084) is prop-2-enyl 2-diethoxyphosphorylacetate.
What is the SMILES notation for prop-2-enyl 2-diethoxyphosphorylacetate?
The canonical SMILES for prop-2-enyl 2-diethoxyphosphorylacetate is C=CCOC(=O)CP(=O)(OCC)OCC.
What is the InChIKey of prop-2-enyl 2-diethoxyphosphorylacetate?
The InChIKey is USZLAMOPIWNLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O5P/c1-4-7-12-9(10)8-15(11,13-5-2)14-6-3/h4H,1,5-8H2,2-3H3.
What are the key properties of prop-2-enyl 2-diethoxyphosphorylacetate?
prop-2-enyl 2-diethoxyphosphorylacetate has a molecular weight of 236.20 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-diethoxyphosphorylacetate is sourced from PubChem (CID 4583084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).