butoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)

C16H27AlO7 — CID 87243142

IUPACbutoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)
SMILESCCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].CCCCO[Al+2]
InChIInChI=1S/2C6H10O3.C4H9O.Al/c2*1-3-5(4(2)7)6(8)9;1-2-3-4-5;/h2*5H,3H2,1-2H3,(H,8,9);2-4H2,1H3;/q;;-1;+3/p-2
InChIKeyZYFMISZDVAYGOW-UHFFFAOYSA-L
MW358.37 g/mol
LogP-0.41
Rot. Bonds9

About butoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)

butoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate) (PubChem CID 87243142) has the molecular formula C16H27AlO7 and a molecular weight of 358.37 g/mol. Its IUPAC name is butoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate).

Molecular Properties

Compound Namebutoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)
PubChem CID87243142
Molecular FormulaC16H27AlO7
Molecular Weight358.37 g/mol
Exact Mass358.16
IUPAC Namebutoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)
SMILESCCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].CCCCO[Al+2]
InChIInChI=1S/2C6H10O3.C4H9O.Al/c2*1-3-5(4(2)7)6(8)9;1-2-3-4-5;/h2*5H,3H2,1-2H3,(H,8,9);2-4H2,1H3;/q;;-1;+3/p-2
InChIKeyZYFMISZDVAYGOW-UHFFFAOYSA-L
XLogP-0.41
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)
CID 87420793
bis(2-ethyl-3-oxobutanoate);platinum(2+)
CID 87075399
bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+)
CID 18401978
aluminum;2-ethyl-3-oxobutanoate;dihydroxide
CID 174056917
bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+)
CID 87088599
tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+)
CID 172999441
bis(2-ethyl-3-oxobutanoate);bis(propan-2-ol);zirconium(2+)
CID 87072394
bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+)
CID 87420710
butoxyaluminum(2+);bis(3-oxohexanoate)
CID 87233921
dibutyltin(2+);2,4-dioxopentanoate;2-ethyl-3-oxobutanoate
CID 23184164
aluminum tris(2-acetyltetradecanoate)
CID 22342279
aluminum tris(2-acetylhexadecanoate)
CID 22342207

Frequently Asked Questions

What is the IUPAC name of butoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)?
The IUPAC name of butoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate) (CID 87243142) is butoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate).
What is the SMILES notation for butoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)?
The canonical SMILES for butoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate) is CCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].CCCCO[Al+2].
What is the InChIKey of butoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)?
The InChIKey is ZYFMISZDVAYGOW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H10O3.C4H9O.Al/c2*1-3-5(4(2)7)6(8)9;1-2-3-4-5;/h2*5H,3H2,1-2H3,(H,8,9);2-4H2,1H3;/q;;-1;+3/p-2.
What are the key properties of butoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)?
butoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate) has a molecular weight of 358.37 g/mol, XLogP of -0.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate) is sourced from PubChem (CID 87243142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).