sodium 3,3,3-trideuterio-2-oxopropanoate

C3H3NaO3 — CID 131953163

IUPACsodium 3,3,3-trideuterio-2-oxopropanoate
SMILES[2H]C([2H])([2H])C(=O)C(=O)[O-].[Na+]
InChIInChI=1S/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1/i1D3;
InChIKeyDAEPDZWVDSPTHF-NIIDSAIPSA-M
MW113.06 g/mol
LogP-4.67
Rot. Bonds2

About sodium 3,3,3-trideuterio-2-oxopropanoate

sodium 3,3,3-trideuterio-2-oxopropanoate (PubChem CID 131953163) has the molecular formula C3H3NaO3 and a molecular weight of 113.06 g/mol. Its IUPAC name is sodium 3,3,3-trideuterio-2-oxopropanoate.

Molecular Properties

Compound Namesodium 3,3,3-trideuterio-2-oxopropanoate
PubChem CID131953163
Molecular FormulaC3H3NaO3
Molecular Weight113.06 g/mol
Exact Mass113.02
IUPAC Namesodium 3,3,3-trideuterio-2-oxopropanoate
SMILES[2H]C([2H])([2H])C(=O)C(=O)[O-].[Na+]
InChIInChI=1S/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1/i1D3;
InChIKeyDAEPDZWVDSPTHF-NIIDSAIPSA-M
XLogP-4.67
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.06
LogP ≤ 5-4.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium;sodium;diacetate
CID 21470705
dipotassium;disodium;dicarbonate
CID 23505264
cesium 2-oxopropanoate
CID 23676701
potassium;sodium;hydrogen carbonate;methanolate
CID 140661129
magnesium;sodium;oxalate
CID 157163554
dipotassium;disodium;hydride;carbonate
CID 173032488
disodium;oxalate;tungsten
CID 173190940
potassium;sodium;carbonate;hexahydrate
CID 18988965
nonasodium;nonaacetate
CID 173443222
sodium tris(trimethylsilyl)silylformate
CID 102393568
zinc;2-oxopropanoate;trihydrate
CID 18364061
calcium;2-oxopropanoate;trihydrate
CID 18324280

Frequently Asked Questions

What is the IUPAC name of sodium 3,3,3-trideuterio-2-oxopropanoate?
The IUPAC name of sodium 3,3,3-trideuterio-2-oxopropanoate (CID 131953163) is sodium 3,3,3-trideuterio-2-oxopropanoate.
What is the SMILES notation for sodium 3,3,3-trideuterio-2-oxopropanoate?
The canonical SMILES for sodium 3,3,3-trideuterio-2-oxopropanoate is [2H]C([2H])([2H])C(=O)C(=O)[O-].[Na+].
What is the InChIKey of sodium 3,3,3-trideuterio-2-oxopropanoate?
The InChIKey is DAEPDZWVDSPTHF-NIIDSAIPSA-M. The full InChI is InChI=1S/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1/i1D3;.
What are the key properties of sodium 3,3,3-trideuterio-2-oxopropanoate?
sodium 3,3,3-trideuterio-2-oxopropanoate has a molecular weight of 113.06 g/mol, XLogP of -4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,3,3-trideuterio-2-oxopropanoate is sourced from PubChem (CID 131953163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).