sodium (E)-2-diethoxyphosphoryl-1-ethoxyethenolate

C8H16NaO5P — CID 23685411

IUPACsodium (E)-2-diethoxyphosphoryl-1-ethoxyethenolate
SMILESCCO/C([O-])=C/P(=O)(OCC)OCC.[Na+]
InChIInChI=1S/C8H17O5P.Na/c1-4-11-8(9)7-14(10,12-5-2)13-6-3;/h7,9H,4-6H2,1-3H3;/q;+1/p-1/b8-7+;
InChIKeyLLFOJRMDJXPMON-USRGLUTNSA-M
MW246.17 g/mol
LogP-1.55
Rot. Bonds7

About sodium (E)-2-diethoxyphosphoryl-1-ethoxyethenolate

sodium (E)-2-diethoxyphosphoryl-1-ethoxyethenolate (PubChem CID 23685411) has the molecular formula C8H16NaO5P and a molecular weight of 246.17 g/mol. Its IUPAC name is sodium (E)-2-diethoxyphosphoryl-1-ethoxyethenolate.

Molecular Properties

Compound Namesodium (E)-2-diethoxyphosphoryl-1-ethoxyethenolate
PubChem CID23685411
Molecular FormulaC8H16NaO5P
Molecular Weight246.17 g/mol
Exact Mass246.06
IUPAC Namesodium (E)-2-diethoxyphosphoryl-1-ethoxyethenolate
SMILESCCO/C([O-])=C/P(=O)(OCC)OCC.[Na+]
InChIInChI=1S/C8H17O5P.Na/c1-4-11-8(9)7-14(10,12-5-2)13-6-3;/h7,9H,4-6H2,1-3H3;/q;+1/p-1/b8-7+;
InChIKeyLLFOJRMDJXPMON-USRGLUTNSA-M
XLogP-1.55
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 5-1.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze sodium (E)-2-diethoxyphosphoryl-1-ethoxyethenolate 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 sodium (E)-2-diethoxyphosphoryl-1-ethoxyethenolate?
The IUPAC name of sodium (E)-2-diethoxyphosphoryl-1-ethoxyethenolate (CID 23685411) is sodium (E)-2-diethoxyphosphoryl-1-ethoxyethenolate.
What is the SMILES notation for sodium (E)-2-diethoxyphosphoryl-1-ethoxyethenolate?
The canonical SMILES for sodium (E)-2-diethoxyphosphoryl-1-ethoxyethenolate is CCO/C([O-])=C/P(=O)(OCC)OCC.[Na+].
What is the InChIKey of sodium (E)-2-diethoxyphosphoryl-1-ethoxyethenolate?
The InChIKey is LLFOJRMDJXPMON-USRGLUTNSA-M. The full InChI is InChI=1S/C8H17O5P.Na/c1-4-11-8(9)7-14(10,12-5-2)13-6-3;/h7,9H,4-6H2,1-3H3;/q;+1/p-1/b8-7+;.
What are the key properties of sodium (E)-2-diethoxyphosphoryl-1-ethoxyethenolate?
sodium (E)-2-diethoxyphosphoryl-1-ethoxyethenolate has a molecular weight of 246.17 g/mol, XLogP of -1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-2-diethoxyphosphoryl-1-ethoxyethenolate is sourced from PubChem (CID 23685411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).