sodium 3-hydroxy-3-oxoprop-1-en-2-olate

C3H3NaO3 — CID 23681187

IUPACsodium 3-hydroxy-3-oxoprop-1-en-2-olate
SMILESC=C([O-])C(=O)O.[Na+]
InChIInChI=1S/C3H4O3.Na/c1-2(4)3(5)6;/h4H,1H2,(H,5,6);/q;+1/p-1
InChIKeyMVLGBFFLIWIJEN-UHFFFAOYSA-M
MW110.04 g/mol
LogP-4.05
Rot. Bonds1

About sodium 3-hydroxy-3-oxoprop-1-en-2-olate

sodium 3-hydroxy-3-oxoprop-1-en-2-olate (PubChem CID 23681187) has the molecular formula C3H3NaO3 and a molecular weight of 110.04 g/mol. Its IUPAC name is sodium 3-hydroxy-3-oxoprop-1-en-2-olate.

Molecular Properties

Compound Namesodium 3-hydroxy-3-oxoprop-1-en-2-olate
PubChem CID23681187
Molecular FormulaC3H3NaO3
Molecular Weight110.04 g/mol
Exact Mass110.00
IUPAC Namesodium 3-hydroxy-3-oxoprop-1-en-2-olate
SMILESC=C([O-])C(=O)O.[Na+]
InChIInChI=1S/C3H4O3.Na/c1-2(4)3(5)6;/h4H,1H2,(H,5,6);/q;+1/p-1
InChIKeyMVLGBFFLIWIJEN-UHFFFAOYSA-M
XLogP-4.05
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.04
LogP ≤ 5-4.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium 3-hydroxy-3-oxoprop-1-en-2-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;ethene;2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 159840606
sodium;2-hydroxy-2-oxoacetate;hydrochloride
CID 141113765
sodium;hydrogen carbonate;rhodium(3+)
CID 158976789
dodecasodium;carbonic acid;hexacarbonate
CID 173011639
pentacontasodium;carbonic acid;pentacosacarbonate
CID 173275921
disodium;ethene;carbonate
CID 159038697
copper;sodium;hydrogen carbonate
CID 158630048
hexatriacontasodium;carbonic acid;hydrogen carbonate
CID 173333851
icosasodium;carbonic acid;decacarbonate
CID 173436065
sodium;arsane;hydrogen carbonate
CID 175072054
hexadecasodium;octacarbonate
CID 141056250
potassium;ethene;2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 23715908

Frequently Asked Questions

What is the IUPAC name of sodium 3-hydroxy-3-oxoprop-1-en-2-olate?
The IUPAC name of sodium 3-hydroxy-3-oxoprop-1-en-2-olate (CID 23681187) is sodium 3-hydroxy-3-oxoprop-1-en-2-olate.
What is the SMILES notation for sodium 3-hydroxy-3-oxoprop-1-en-2-olate?
The canonical SMILES for sodium 3-hydroxy-3-oxoprop-1-en-2-olate is C=C([O-])C(=O)O.[Na+].
What is the InChIKey of sodium 3-hydroxy-3-oxoprop-1-en-2-olate?
The InChIKey is MVLGBFFLIWIJEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H4O3.Na/c1-2(4)3(5)6;/h4H,1H2,(H,5,6);/q;+1/p-1.
What are the key properties of sodium 3-hydroxy-3-oxoprop-1-en-2-olate?
sodium 3-hydroxy-3-oxoprop-1-en-2-olate has a molecular weight of 110.04 g/mol, XLogP of -4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-hydroxy-3-oxoprop-1-en-2-olate is sourced from PubChem (CID 23681187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).