aluminum tris(2,4-dibutoxy-2-methyl-3-oxobutanoate)

C39H69AlO15 — CID 22102111

IUPACaluminum tris(2,4-dibutoxy-2-methyl-3-oxobutanoate)
SMILESCCCCOCC(=O)C(C)(OCCCC)C(=O)[O-].CCCCOCC(=O)C(C)(OCCCC)C(=O)[O-].CCCCOCC(=O)C(C)(OCCCC)C(=O)[O-].[Al+3]
InChIInChI=1S/3C13H24O5.Al/c3*1-4-6-8-17-10-11(14)13(3,12(15)16)18-9-7-5-2;/h3*4-10H2,1-3H3,(H,15,16);/q;;;+3/p-3
InChIKeyHNLTVJRQJFUULZ-UHFFFAOYSA-K
MW804.95 g/mol
LogP1.71
Rot. Bonds33

About aluminum tris(2,4-dibutoxy-2-methyl-3-oxobutanoate)

aluminum tris(2,4-dibutoxy-2-methyl-3-oxobutanoate) (PubChem CID 22102111) has the molecular formula C39H69AlO15 and a molecular weight of 804.95 g/mol. Its IUPAC name is aluminum tris(2,4-dibutoxy-2-methyl-3-oxobutanoate).

Molecular Properties

Compound Namealuminum tris(2,4-dibutoxy-2-methyl-3-oxobutanoate)
PubChem CID22102111
Molecular FormulaC39H69AlO15
Molecular Weight804.95 g/mol
Exact Mass804.45
IUPAC Namealuminum tris(2,4-dibutoxy-2-methyl-3-oxobutanoate)
SMILESCCCCOCC(=O)C(C)(OCCCC)C(=O)[O-].CCCCOCC(=O)C(C)(OCCCC)C(=O)[O-].CCCCOCC(=O)C(C)(OCCCC)C(=O)[O-].[Al+3]
InChIInChI=1S/3C13H24O5.Al/c3*1-4-6-8-17-10-11(14)13(3,12(15)16)18-9-7-5-2;/h3*4-10H2,1-3H3,(H,15,16);/q;;;+3/p-3
InChIKeyHNLTVJRQJFUULZ-UHFFFAOYSA-K
XLogP1.71
TPSA226.98 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.95
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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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Frequently Asked Questions

What is the IUPAC name of aluminum tris(2,4-dibutoxy-2-methyl-3-oxobutanoate)?
The IUPAC name of aluminum tris(2,4-dibutoxy-2-methyl-3-oxobutanoate) (CID 22102111) is aluminum tris(2,4-dibutoxy-2-methyl-3-oxobutanoate).
What is the SMILES notation for aluminum tris(2,4-dibutoxy-2-methyl-3-oxobutanoate)?
The canonical SMILES for aluminum tris(2,4-dibutoxy-2-methyl-3-oxobutanoate) is CCCCOCC(=O)C(C)(OCCCC)C(=O)[O-].CCCCOCC(=O)C(C)(OCCCC)C(=O)[O-].CCCCOCC(=O)C(C)(OCCCC)C(=O)[O-].[Al+3].
What is the InChIKey of aluminum tris(2,4-dibutoxy-2-methyl-3-oxobutanoate)?
The InChIKey is HNLTVJRQJFUULZ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C13H24O5.Al/c3*1-4-6-8-17-10-11(14)13(3,12(15)16)18-9-7-5-2;/h3*4-10H2,1-3H3,(H,15,16);/q;;;+3/p-3.
What are the key properties of aluminum tris(2,4-dibutoxy-2-methyl-3-oxobutanoate)?
aluminum tris(2,4-dibutoxy-2-methyl-3-oxobutanoate) has a molecular weight of 804.95 g/mol, XLogP of 1.71, 33 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(2,4-dibutoxy-2-methyl-3-oxobutanoate) is sourced from PubChem (CID 22102111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).