sodium (E)-3-oxoprop-1-en-1-olate

C3H3NaO2 — CID 23665729

IUPACsodium (E)-3-oxoprop-1-en-1-olate
SMILESO=C/C=C/[O-].[Na+]
InChIInChI=1S/C3H4O2.Na/c4-2-1-3-5;/h1-4H;/q;+1/p-1/b2-1+;
InChIKeyMRDWCSQUHSGBGQ-TYYBGVCCSA-M
MW94.04 g/mol
LogP-3.94
Rot. Bonds1

About sodium (E)-3-oxoprop-1-en-1-olate

sodium (E)-3-oxoprop-1-en-1-olate (PubChem CID 23665729) has the molecular formula C3H3NaO2 and a molecular weight of 94.04 g/mol. Its IUPAC name is sodium (E)-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namesodium (E)-3-oxoprop-1-en-1-olate
PubChem CID23665729
Molecular FormulaC3H3NaO2
Molecular Weight94.04 g/mol
Exact Mass94.00
IUPAC Namesodium (E)-3-oxoprop-1-en-1-olate
SMILESO=C/C=C/[O-].[Na+]
InChIInChI=1S/C3H4O2.Na/c4-2-1-3-5;/h1-4H;/q;+1/p-1/b2-1+;
InChIKeyMRDWCSQUHSGBGQ-TYYBGVCCSA-M
XLogP-3.94
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.04
LogP ≤ 5-3.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze sodium (E)-3-oxoprop-1-en-1-olate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (E)-3-oxoprop-1-en-1-olate?
The IUPAC name of sodium (E)-3-oxoprop-1-en-1-olate (CID 23665729) is sodium (E)-3-oxoprop-1-en-1-olate.
What is the SMILES notation for sodium (E)-3-oxoprop-1-en-1-olate?
The canonical SMILES for sodium (E)-3-oxoprop-1-en-1-olate is O=C/C=C/[O-].[Na+].
What is the InChIKey of sodium (E)-3-oxoprop-1-en-1-olate?
The InChIKey is MRDWCSQUHSGBGQ-TYYBGVCCSA-M. The full InChI is InChI=1S/C3H4O2.Na/c4-2-1-3-5;/h1-4H;/q;+1/p-1/b2-1+;.
What are the key properties of sodium (E)-3-oxoprop-1-en-1-olate?
sodium (E)-3-oxoprop-1-en-1-olate has a molecular weight of 94.04 g/mol, XLogP of -3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 23665729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).