sodium;3-hydroxy-2-oxopropanoate;hydrate

C3H5NaO5 — CID 117064447

IUPACsodium;3-hydroxy-2-oxopropanoate;hydrate
SMILESO.O=C([O-])C(=O)CO.[Na+]
InChIInChI=1S/C3H4O4.Na.H2O/c4-1-2(5)3(6)7;;/h4H,1H2,(H,6,7);;1H2/q;+1;/p-1
InChIKeyKSEDNTCSZJLSFJ-UHFFFAOYSA-M
MW144.06 g/mol
LogP-6.52
Rot. Bonds2

About sodium;3-hydroxy-2-oxopropanoate;hydrate

sodium;3-hydroxy-2-oxopropanoate;hydrate (PubChem CID 117064447) has the molecular formula C3H5NaO5 and a molecular weight of 144.06 g/mol. Its IUPAC name is sodium;3-hydroxy-2-oxopropanoate;hydrate.

Molecular Properties

Compound Namesodium;3-hydroxy-2-oxopropanoate;hydrate
PubChem CID117064447
Molecular FormulaC3H5NaO5
Molecular Weight144.06 g/mol
Exact Mass144.00
IUPAC Namesodium;3-hydroxy-2-oxopropanoate;hydrate
SMILESO.O=C([O-])C(=O)CO.[Na+]
InChIInChI=1S/C3H4O4.Na.H2O/c4-1-2(5)3(6)7;;/h4H,1H2,(H,6,7);;1H2/q;+1;/p-1
InChIKeyKSEDNTCSZJLSFJ-UHFFFAOYSA-M
XLogP-6.52
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.06
LogP ≤ 5-6.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;3-hydroxy-2-oxopropanoate;hydrate?
The IUPAC name of sodium;3-hydroxy-2-oxopropanoate;hydrate (CID 117064447) is sodium;3-hydroxy-2-oxopropanoate;hydrate.
What is the SMILES notation for sodium;3-hydroxy-2-oxopropanoate;hydrate?
The canonical SMILES for sodium;3-hydroxy-2-oxopropanoate;hydrate is O.O=C([O-])C(=O)CO.[Na+].
What is the InChIKey of sodium;3-hydroxy-2-oxopropanoate;hydrate?
The InChIKey is KSEDNTCSZJLSFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H4O4.Na.H2O/c4-1-2(5)3(6)7;;/h4H,1H2,(H,6,7);;1H2/q;+1;/p-1.
What are the key properties of sodium;3-hydroxy-2-oxopropanoate;hydrate?
sodium;3-hydroxy-2-oxopropanoate;hydrate has a molecular weight of 144.06 g/mol, XLogP of -6.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-hydroxy-2-oxopropanoate;hydrate is sourced from PubChem (CID 117064447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).