sodium 3-hydroxy-3-oxopropanoate

C3H3NaO4 — CID 23719500

IUPACsodium 3-hydroxy-3-oxopropanoate
SMILESO=C([O-])CC(=O)O.[Na+]
InChIInChI=1S/C3H4O4.Na/c4-2(5)1-3(6)7;/h1H2,(H,4,5)(H,6,7);/q;+1/p-1
InChIKeyLXWZLYDXYCQRJT-UHFFFAOYSA-M
MW126.04 g/mol
LogP-4.78
Rot. Bonds2

About sodium 3-hydroxy-3-oxopropanoate

sodium 3-hydroxy-3-oxopropanoate (PubChem CID 23719500) has the molecular formula C3H3NaO4 and a molecular weight of 126.04 g/mol. Its IUPAC name is sodium 3-hydroxy-3-oxopropanoate.

Molecular Properties

Compound Namesodium 3-hydroxy-3-oxopropanoate
PubChem CID23719500
Molecular FormulaC3H3NaO4
Molecular Weight126.04 g/mol
Exact Mass125.99
IUPAC Namesodium 3-hydroxy-3-oxopropanoate
SMILESO=C([O-])CC(=O)O.[Na+]
InChIInChI=1S/C3H4O4.Na/c4-2(5)1-3(6)7;/h1H2,(H,4,5)(H,6,7);/q;+1/p-1
InChIKeyLXWZLYDXYCQRJT-UHFFFAOYSA-M
XLogP-4.78
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.04
LogP ≤ 5-4.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-hydroxy-3-oxopropanoate?
The IUPAC name of sodium 3-hydroxy-3-oxopropanoate (CID 23719500) is sodium 3-hydroxy-3-oxopropanoate.
What is the SMILES notation for sodium 3-hydroxy-3-oxopropanoate?
The canonical SMILES for sodium 3-hydroxy-3-oxopropanoate is O=C([O-])CC(=O)O.[Na+].
What is the InChIKey of sodium 3-hydroxy-3-oxopropanoate?
The InChIKey is LXWZLYDXYCQRJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H4O4.Na/c4-2(5)1-3(6)7;/h1H2,(H,4,5)(H,6,7);/q;+1/p-1.
What are the key properties of sodium 3-hydroxy-3-oxopropanoate?
sodium 3-hydroxy-3-oxopropanoate has a molecular weight of 126.04 g/mol, XLogP of -4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-hydroxy-3-oxopropanoate is sourced from PubChem (CID 23719500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).