bis(3-oxobutanoate);propylaluminum(2+)

C11H17AlO6 — CID 175370706

IUPACbis(3-oxobutanoate);propylaluminum(2+)
SMILESCC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CCC[Al+2]
InChIInChI=1S/2C4H6O3.C3H7.Al/c2*1-3(5)2-4(6)7;1-3-2;/h2*2H2,1H3,(H,6,7);1,3H2,2H3;/q;;;+2/p-2
InChIKeyBCDBVBYJRBMSSR-UHFFFAOYSA-L
MW272.23 g/mol
LogP-1.59
Rot. Bonds5

About bis(3-oxobutanoate);propylaluminum(2+)

bis(3-oxobutanoate);propylaluminum(2+) (PubChem CID 175370706) has the molecular formula C11H17AlO6 and a molecular weight of 272.23 g/mol. Its IUPAC name is bis(3-oxobutanoate);propylaluminum(2+).

Molecular Properties

Compound Namebis(3-oxobutanoate);propylaluminum(2+)
PubChem CID175370706
Molecular FormulaC11H17AlO6
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Namebis(3-oxobutanoate);propylaluminum(2+)
SMILESCC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CCC[Al+2]
InChIInChI=1S/2C4H6O3.C3H7.Al/c2*1-3(5)2-4(6)7;1-3-2;/h2*2H2,1H3,(H,6,7);1,3H2,2H3;/q;;;+2/p-2
InChIKeyBCDBVBYJRBMSSR-UHFFFAOYSA-L
XLogP-1.59
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 5-1.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(3-oxobutanoate);propylaluminum(2+)?
The IUPAC name of bis(3-oxobutanoate);propylaluminum(2+) (CID 175370706) is bis(3-oxobutanoate);propylaluminum(2+).
What is the SMILES notation for bis(3-oxobutanoate);propylaluminum(2+)?
The canonical SMILES for bis(3-oxobutanoate);propylaluminum(2+) is CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CCC[Al+2].
What is the InChIKey of bis(3-oxobutanoate);propylaluminum(2+)?
The InChIKey is BCDBVBYJRBMSSR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H6O3.C3H7.Al/c2*1-3(5)2-4(6)7;1-3-2;/h2*2H2,1H3,(H,6,7);1,3H2,2H3;/q;;;+2/p-2.
What are the key properties of bis(3-oxobutanoate);propylaluminum(2+)?
bis(3-oxobutanoate);propylaluminum(2+) has a molecular weight of 272.23 g/mol, XLogP of -1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-oxobutanoate);propylaluminum(2+) is sourced from PubChem (CID 175370706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).