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

C4H3NaO3 — CID 136590523

IUPACsodium 2-formyl-3-oxoprop-1-en-1-olate
SMILESO=CC(C=O)=C[O-].[Na+]
InChIInChI=1S/C4H4O3.Na/c5-1-4(2-6)3-7;/h1-3,5H;/q;+1/p-1
InChIKeyCOOSUMDAGJSBTR-UHFFFAOYSA-M
MW122.05 g/mol
LogP-4.37
Rot. Bonds2

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

sodium 2-formyl-3-oxoprop-1-en-1-olate (PubChem CID 136590523) has the molecular formula C4H3NaO3 and a molecular weight of 122.05 g/mol. Its IUPAC name is sodium 2-formyl-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namesodium 2-formyl-3-oxoprop-1-en-1-olate
PubChem CID136590523
Molecular FormulaC4H3NaO3
Molecular Weight122.05 g/mol
Exact Mass122.00
IUPAC Namesodium 2-formyl-3-oxoprop-1-en-1-olate
SMILESO=CC(C=O)=C[O-].[Na+]
InChIInChI=1S/C4H4O3.Na/c5-1-4(2-6)3-7;/h1-3,5H;/q;+1/p-1
InChIKeyCOOSUMDAGJSBTR-UHFFFAOYSA-M
XLogP-4.37
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.05
LogP ≤ 5-4.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-formyl-3-oxoprop-1-en-1-olate?
The IUPAC name of sodium 2-formyl-3-oxoprop-1-en-1-olate (CID 136590523) is sodium 2-formyl-3-oxoprop-1-en-1-olate.
What is the SMILES notation for sodium 2-formyl-3-oxoprop-1-en-1-olate?
The canonical SMILES for sodium 2-formyl-3-oxoprop-1-en-1-olate is O=CC(C=O)=C[O-].[Na+].
What is the InChIKey of sodium 2-formyl-3-oxoprop-1-en-1-olate?
The InChIKey is COOSUMDAGJSBTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4O3.Na/c5-1-4(2-6)3-7;/h1-3,5H;/q;+1/p-1.
What are the key properties of sodium 2-formyl-3-oxoprop-1-en-1-olate?
sodium 2-formyl-3-oxoprop-1-en-1-olate has a molecular weight of 122.05 g/mol, XLogP of -4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-formyl-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 136590523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).