aluminum tris(2-acetyl-4,4-di(butan-2-yloxy)butanoate)

C42H75AlO15 — CID 173040104

IUPACaluminum tris(2-acetyl-4,4-di(butan-2-yloxy)butanoate)
SMILESCCC(C)OC(CC(C(C)=O)C(=O)[O-])OC(C)CC.CCC(C)OC(CC(C(C)=O)C(=O)[O-])OC(C)CC.CCC(C)OC(CC(C(C)=O)C(=O)[O-])OC(C)CC.[Al+3]
InChIInChI=1S/3C14H26O5.Al/c3*1-6-9(3)18-13(19-10(4)7-2)8-12(11(5)15)14(16)17;/h3*9-10,12-13H,6-8H2,1-5H3,(H,16,17);/q;;;+3/p-3
InChIKeyMCOSBEAGCCGVQM-UHFFFAOYSA-K
MW847.03 g/mol
LogP3.48
Rot. Bonds30

About aluminum tris(2-acetyl-4,4-di(butan-2-yloxy)butanoate)

aluminum tris(2-acetyl-4,4-di(butan-2-yloxy)butanoate) (PubChem CID 173040104) has the molecular formula C42H75AlO15 and a molecular weight of 847.03 g/mol. Its IUPAC name is aluminum tris(2-acetyl-4,4-di(butan-2-yloxy)butanoate).

Molecular Properties

Compound Namealuminum tris(2-acetyl-4,4-di(butan-2-yloxy)butanoate)
PubChem CID173040104
Molecular FormulaC42H75AlO15
Molecular Weight847.03 g/mol
Exact Mass846.49
IUPAC Namealuminum tris(2-acetyl-4,4-di(butan-2-yloxy)butanoate)
SMILESCCC(C)OC(CC(C(C)=O)C(=O)[O-])OC(C)CC.CCC(C)OC(CC(C(C)=O)C(=O)[O-])OC(C)CC.CCC(C)OC(CC(C(C)=O)C(=O)[O-])OC(C)CC.[Al+3]
InChIInChI=1S/3C14H26O5.Al/c3*1-6-9(3)18-13(19-10(4)7-2)8-12(11(5)15)14(16)17;/h3*9-10,12-13H,6-8H2,1-5H3,(H,16,17);/q;;;+3/p-3
InChIKeyMCOSBEAGCCGVQM-UHFFFAOYSA-K
XLogP3.48
TPSA226.98 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.03
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

aluminum;2-ethyl-3-oxobutanoate;dihydroxide
CID 174056917
bis(2-ethyl-3-oxobutanoate);platinum(2+)
CID 87075399
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
dialuminum;tris(2-ethylpropanedioate)
CID 157429593
bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+)
CID 87420710
bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+)
CID 18401978
bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+)
CID 87088599
magnesium 2-ethylpropanedioate
CID 22261989
2,2-di(butan-2-yloxy)ethanamine;hydrobromide
CID 173067148
aluminum tris(2-acetyltetradecanoate)
CID 22342279
butoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)
CID 87243142

Frequently Asked Questions

What is the IUPAC name of aluminum tris(2-acetyl-4,4-di(butan-2-yloxy)butanoate)?
The IUPAC name of aluminum tris(2-acetyl-4,4-di(butan-2-yloxy)butanoate) (CID 173040104) is aluminum tris(2-acetyl-4,4-di(butan-2-yloxy)butanoate).
What is the SMILES notation for aluminum tris(2-acetyl-4,4-di(butan-2-yloxy)butanoate)?
The canonical SMILES for aluminum tris(2-acetyl-4,4-di(butan-2-yloxy)butanoate) is CCC(C)OC(CC(C(C)=O)C(=O)[O-])OC(C)CC.CCC(C)OC(CC(C(C)=O)C(=O)[O-])OC(C)CC.CCC(C)OC(CC(C(C)=O)C(=O)[O-])OC(C)CC.[Al+3].
What is the InChIKey of aluminum tris(2-acetyl-4,4-di(butan-2-yloxy)butanoate)?
The InChIKey is MCOSBEAGCCGVQM-UHFFFAOYSA-K. The full InChI is InChI=1S/3C14H26O5.Al/c3*1-6-9(3)18-13(19-10(4)7-2)8-12(11(5)15)14(16)17;/h3*9-10,12-13H,6-8H2,1-5H3,(H,16,17);/q;;;+3/p-3.
What are the key properties of aluminum tris(2-acetyl-4,4-di(butan-2-yloxy)butanoate)?
aluminum tris(2-acetyl-4,4-di(butan-2-yloxy)butanoate) has a molecular weight of 847.03 g/mol, XLogP of 3.48, 30 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(2-acetyl-4,4-di(butan-2-yloxy)butanoate) is sourced from PubChem (CID 173040104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).