sodium 2-ethoxy-2-oxoethanolate

C4H7NaO3 — CID 23677885

IUPACsodium 2-ethoxy-2-oxoethanolate
SMILESCCOC(=O)C[O-].[Na+]
InChIInChI=1S/C4H7O3.Na/c1-2-7-4(6)3-5;/h2-3H2,1H3;/q-1;+1
InChIKeyXHPLMWCOBFTCBJ-UHFFFAOYSA-N
MW126.09 g/mol
LogP-4.09
Rot. Bonds2

About sodium 2-ethoxy-2-oxoethanolate

sodium 2-ethoxy-2-oxoethanolate (PubChem CID 23677885) has the molecular formula C4H7NaO3 and a molecular weight of 126.09 g/mol. Its IUPAC name is sodium 2-ethoxy-2-oxoethanolate.

Molecular Properties

Compound Namesodium 2-ethoxy-2-oxoethanolate
PubChem CID23677885
Molecular FormulaC4H7NaO3
Molecular Weight126.09 g/mol
Exact Mass126.03
IUPAC Namesodium 2-ethoxy-2-oxoethanolate
SMILESCCOC(=O)C[O-].[Na+]
InChIInChI=1S/C4H7O3.Na/c1-2-7-4(6)3-5;/h2-3H2,1H3;/q-1;+1
InChIKeyXHPLMWCOBFTCBJ-UHFFFAOYSA-N
XLogP-4.09
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.09
LogP ≤ 5-4.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze sodium 2-ethoxy-2-oxoethanolate 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 2-ethoxy-2-oxoethanolate?
The IUPAC name of sodium 2-ethoxy-2-oxoethanolate (CID 23677885) is sodium 2-ethoxy-2-oxoethanolate.
What is the SMILES notation for sodium 2-ethoxy-2-oxoethanolate?
The canonical SMILES for sodium 2-ethoxy-2-oxoethanolate is CCOC(=O)C[O-].[Na+].
What is the InChIKey of sodium 2-ethoxy-2-oxoethanolate?
The InChIKey is XHPLMWCOBFTCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7O3.Na/c1-2-7-4(6)3-5;/h2-3H2,1H3;/q-1;+1.
What are the key properties of sodium 2-ethoxy-2-oxoethanolate?
sodium 2-ethoxy-2-oxoethanolate has a molecular weight of 126.09 g/mol, XLogP of -4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethoxy-2-oxoethanolate is sourced from PubChem (CID 23677885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).