ethyl 2-oxoacetate;palladium;hydrate

C4H8O4Pd — CID 174594654

IUPACethyl 2-oxoacetate;palladium;hydrate
SMILESCCOC(=O)C=O.O.[Pd]
InChIInChI=1S/C4H6O3.H2O.Pd/c1-2-7-4(6)3-5;;/h3H,2H2,1H3;1H2;
InChIKeyMUEFOWOYHJJLQO-UHFFFAOYSA-N
MW226.52 g/mol
LogP-1.08
Rot. Bonds2

About ethyl 2-oxoacetate;palladium;hydrate

ethyl 2-oxoacetate;palladium;hydrate (PubChem CID 174594654) has the molecular formula C4H8O4Pd and a molecular weight of 226.52 g/mol. Its IUPAC name is ethyl 2-oxoacetate;palladium;hydrate.

Molecular Properties

Compound Nameethyl 2-oxoacetate;palladium;hydrate
PubChem CID174594654
Molecular FormulaC4H8O4Pd
Molecular Weight226.52 g/mol
Exact Mass225.95
IUPAC Nameethyl 2-oxoacetate;palladium;hydrate
SMILESCCOC(=O)C=O.O.[Pd]
InChIInChI=1S/C4H6O3.H2O.Pd/c1-2-7-4(6)3-5;;/h3H,2H2,1H3;1H2;
InChIKeyMUEFOWOYHJJLQO-UHFFFAOYSA-N
XLogP-1.08
TPSA74.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.52
LogP ≤ 5-1.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxoacetate;palladium;hydrate?
The IUPAC name of ethyl 2-oxoacetate;palladium;hydrate (CID 174594654) is ethyl 2-oxoacetate;palladium;hydrate.
What is the SMILES notation for ethyl 2-oxoacetate;palladium;hydrate?
The canonical SMILES for ethyl 2-oxoacetate;palladium;hydrate is CCOC(=O)C=O.O.[Pd].
What is the InChIKey of ethyl 2-oxoacetate;palladium;hydrate?
The InChIKey is MUEFOWOYHJJLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.H2O.Pd/c1-2-7-4(6)3-5;;/h3H,2H2,1H3;1H2;.
What are the key properties of ethyl 2-oxoacetate;palladium;hydrate?
ethyl 2-oxoacetate;palladium;hydrate has a molecular weight of 226.52 g/mol, XLogP of -1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxoacetate;palladium;hydrate is sourced from PubChem (CID 174594654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).