sodium 2,2-diethoxyacetate

C6H11NaO4 — CID 23663712

IUPACsodium 2,2-diethoxyacetate
SMILESCCOC(OCC)C(=O)[O-].[Na+]
InChIInChI=1S/C6H12O4.Na/c1-3-9-6(5(7)8)10-4-2;/h6H,3-4H2,1-2H3,(H,7,8);/q;+1/p-1
InChIKeyOHISWSXKWZMJIC-UHFFFAOYSA-M
MW170.14 g/mol
LogP-3.86
Rot. Bonds5

About sodium 2,2-diethoxyacetate

sodium 2,2-diethoxyacetate (PubChem CID 23663712) has the molecular formula C6H11NaO4 and a molecular weight of 170.14 g/mol. Its IUPAC name is sodium 2,2-diethoxyacetate.

Molecular Properties

Compound Namesodium 2,2-diethoxyacetate
PubChem CID23663712
Molecular FormulaC6H11NaO4
Molecular Weight170.14 g/mol
Exact Mass170.06
IUPAC Namesodium 2,2-diethoxyacetate
SMILESCCOC(OCC)C(=O)[O-].[Na+]
InChIInChI=1S/C6H12O4.Na/c1-3-9-6(5(7)8)10-4-2;/h6H,3-4H2,1-2H3,(H,7,8);/q;+1/p-1
InChIKeyOHISWSXKWZMJIC-UHFFFAOYSA-M
XLogP-3.86
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.14
LogP ≤ 5-3.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2,2-diethoxyacetate?
The IUPAC name of sodium 2,2-diethoxyacetate (CID 23663712) is sodium 2,2-diethoxyacetate.
What is the SMILES notation for sodium 2,2-diethoxyacetate?
The canonical SMILES for sodium 2,2-diethoxyacetate is CCOC(OCC)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2,2-diethoxyacetate?
The InChIKey is OHISWSXKWZMJIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O4.Na/c1-3-9-6(5(7)8)10-4-2;/h6H,3-4H2,1-2H3,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 2,2-diethoxyacetate?
sodium 2,2-diethoxyacetate has a molecular weight of 170.14 g/mol, XLogP of -3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2-diethoxyacetate is sourced from PubChem (CID 23663712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).