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

C42H75AlO15 — CID 22102115

IUPACaluminum tris(2,4-dibutoxy-2-ethyl-3-oxobutanoate)
SMILESCCCCOCC(=O)C(CC)(OCCCC)C(=O)[O-].CCCCOCC(=O)C(CC)(OCCCC)C(=O)[O-].CCCCOCC(=O)C(CC)(OCCCC)C(=O)[O-].[Al+3]
InChIInChI=1S/3C14H26O5.Al/c3*1-4-7-9-18-11-12(15)14(6-3,13(16)17)19-10-8-5-2;/h3*4-11H2,1-3H3,(H,16,17);/q;;;+3/p-3
InChIKeySRWWHMXEIRWRNA-UHFFFAOYSA-K
MW847.03 g/mol
LogP2.88
Rot. Bonds36

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

aluminum tris(2,4-dibutoxy-2-ethyl-3-oxobutanoate) (PubChem CID 22102115) has the molecular formula C42H75AlO15 and a molecular weight of 847.03 g/mol. Its IUPAC name is aluminum tris(2,4-dibutoxy-2-ethyl-3-oxobutanoate).

Molecular Properties

Compound Namealuminum tris(2,4-dibutoxy-2-ethyl-3-oxobutanoate)
PubChem CID22102115
Molecular FormulaC42H75AlO15
Molecular Weight847.03 g/mol
Exact Mass846.49
IUPAC Namealuminum tris(2,4-dibutoxy-2-ethyl-3-oxobutanoate)
SMILESCCCCOCC(=O)C(CC)(OCCCC)C(=O)[O-].CCCCOCC(=O)C(CC)(OCCCC)C(=O)[O-].CCCCOCC(=O)C(CC)(OCCCC)C(=O)[O-].[Al+3]
InChIInChI=1S/3C14H26O5.Al/c3*1-4-7-9-18-11-12(15)14(6-3,13(16)17)19-10-8-5-2;/h3*4-11H2,1-3H3,(H,16,17);/q;;;+3/p-3
InChIKeySRWWHMXEIRWRNA-UHFFFAOYSA-K
XLogP2.88
TPSA226.98 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.03
LogP ≤ 52.88
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-ethyl-3-oxobutanoate)?
The IUPAC name of aluminum tris(2,4-dibutoxy-2-ethyl-3-oxobutanoate) (CID 22102115) is aluminum tris(2,4-dibutoxy-2-ethyl-3-oxobutanoate).
What is the SMILES notation for aluminum tris(2,4-dibutoxy-2-ethyl-3-oxobutanoate)?
The canonical SMILES for aluminum tris(2,4-dibutoxy-2-ethyl-3-oxobutanoate) is CCCCOCC(=O)C(CC)(OCCCC)C(=O)[O-].CCCCOCC(=O)C(CC)(OCCCC)C(=O)[O-].CCCCOCC(=O)C(CC)(OCCCC)C(=O)[O-].[Al+3].
What is the InChIKey of aluminum tris(2,4-dibutoxy-2-ethyl-3-oxobutanoate)?
The InChIKey is SRWWHMXEIRWRNA-UHFFFAOYSA-K. The full InChI is InChI=1S/3C14H26O5.Al/c3*1-4-7-9-18-11-12(15)14(6-3,13(16)17)19-10-8-5-2;/h3*4-11H2,1-3H3,(H,16,17);/q;;;+3/p-3.
What are the key properties of aluminum tris(2,4-dibutoxy-2-ethyl-3-oxobutanoate)?
aluminum tris(2,4-dibutoxy-2-ethyl-3-oxobutanoate) has a molecular weight of 847.03 g/mol, XLogP of 2.88, 36 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-ethyl-3-oxobutanoate) is sourced from PubChem (CID 22102115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).