bis(2-acetyl-3-oxobutanoate);palladium(2+)

C12H14O8Pd — CID 22743604

IUPACbis(2-acetyl-3-oxobutanoate);palladium(2+)
SMILESCC(=O)C(C(C)=O)C(=O)[O-].CC(=O)C(C(C)=O)C(=O)[O-].[Pd+2]
InChIInChI=1S/2C6H8O4.Pd/c2*1-3(7)5(4(2)8)6(9)10;/h2*5H,1-2H3,(H,9,10);/q;;+2/p-2
InChIKeyNBYAVBRGSSILQL-UHFFFAOYSA-L
MW392.66 g/mol
LogP-2.94
Rot. Bonds6

About bis(2-acetyl-3-oxobutanoate);palladium(2+)

bis(2-acetyl-3-oxobutanoate);palladium(2+) (PubChem CID 22743604) has the molecular formula C12H14O8Pd and a molecular weight of 392.66 g/mol. Its IUPAC name is bis(2-acetyl-3-oxobutanoate);palladium(2+).

Molecular Properties

Compound Namebis(2-acetyl-3-oxobutanoate);palladium(2+)
PubChem CID22743604
Molecular FormulaC12H14O8Pd
Molecular Weight392.66 g/mol
Exact Mass391.97
IUPAC Namebis(2-acetyl-3-oxobutanoate);palladium(2+)
SMILESCC(=O)C(C(C)=O)C(=O)[O-].CC(=O)C(C(C)=O)C(=O)[O-].[Pd+2]
InChIInChI=1S/2C6H8O4.Pd/c2*1-3(7)5(4(2)8)6(9)10;/h2*5H,1-2H3,(H,9,10);/q;;+2/p-2
InChIKeyNBYAVBRGSSILQL-UHFFFAOYSA-L
XLogP-2.94
TPSA148.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.66
LogP ≤ 5-2.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-acetylpentane-2,4-dione;hafnium
CID 87389102
azanide;platinum(2+);acetate
CID 11988358
sodium 2-methyl-3-oxobutanoate
CID 23705742
carbanylium;methane;2-methyl-3-oxobutanoate
CID 157226748
(3-acetyl-4-oxopentan-2-ylidene)-oxidooxidanium
CID 141167384
zinc;palladium(2+);acetate;chloride
CID 23134840
2-acetyl-3-oxobutanoic acid;hydrate
CID 162326533
3-acetylpentane-2,4-dione;propane;titanium(2+)
CID 87128903
bis((2S)-2-aminopropanoate);palladium(2+)
CID 86639208
3-ethanethioylpentane-2,4-dione
CID 23346848
2-acetyl-3-hydroxybutanoate
CID 20540446
(2S)-2-methyl-4-oxopentanoate
CID 51382637

Frequently Asked Questions

What is the IUPAC name of bis(2-acetyl-3-oxobutanoate);palladium(2+)?
The IUPAC name of bis(2-acetyl-3-oxobutanoate);palladium(2+) (CID 22743604) is bis(2-acetyl-3-oxobutanoate);palladium(2+).
What is the SMILES notation for bis(2-acetyl-3-oxobutanoate);palladium(2+)?
The canonical SMILES for bis(2-acetyl-3-oxobutanoate);palladium(2+) is CC(=O)C(C(C)=O)C(=O)[O-].CC(=O)C(C(C)=O)C(=O)[O-].[Pd+2].
What is the InChIKey of bis(2-acetyl-3-oxobutanoate);palladium(2+)?
The InChIKey is NBYAVBRGSSILQL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H8O4.Pd/c2*1-3(7)5(4(2)8)6(9)10;/h2*5H,1-2H3,(H,9,10);/q;;+2/p-2.
What are the key properties of bis(2-acetyl-3-oxobutanoate);palladium(2+)?
bis(2-acetyl-3-oxobutanoate);palladium(2+) has a molecular weight of 392.66 g/mol, XLogP of -2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-acetyl-3-oxobutanoate);palladium(2+) is sourced from PubChem (CID 22743604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).