aluminum tris(2-methyl-3-oxo-2,4-di(propan-2-yloxy)butanoate)

C33H57AlO15 — CID 22102106

IUPACaluminum tris(2-methyl-3-oxo-2,4-di(propan-2-yloxy)butanoate)
SMILESCC(C)OCC(=O)C(C)(OC(C)C)C(=O)[O-].CC(C)OCC(=O)C(C)(OC(C)C)C(=O)[O-].CC(C)OCC(=O)C(C)(OC(C)C)C(=O)[O-].[Al+3]
InChIInChI=1S/3C11H20O5.Al/c3*1-7(2)15-6-9(12)11(5,10(13)14)16-8(3)4;/h3*7-8H,6H2,1-5H3,(H,13,14);/q;;;+3/p-3
InChIKeyHIHAUWHAUFDMGJ-UHFFFAOYSA-K
MW720.79 g/mol
LogP-0.64
Rot. Bonds21

About aluminum tris(2-methyl-3-oxo-2,4-di(propan-2-yloxy)butanoate)

aluminum tris(2-methyl-3-oxo-2,4-di(propan-2-yloxy)butanoate) (PubChem CID 22102106) has the molecular formula C33H57AlO15 and a molecular weight of 720.79 g/mol. Its IUPAC name is aluminum tris(2-methyl-3-oxo-2,4-di(propan-2-yloxy)butanoate).

Molecular Properties

Compound Namealuminum tris(2-methyl-3-oxo-2,4-di(propan-2-yloxy)butanoate)
PubChem CID22102106
Molecular FormulaC33H57AlO15
Molecular Weight720.79 g/mol
Exact Mass720.35
IUPAC Namealuminum tris(2-methyl-3-oxo-2,4-di(propan-2-yloxy)butanoate)
SMILESCC(C)OCC(=O)C(C)(OC(C)C)C(=O)[O-].CC(C)OCC(=O)C(C)(OC(C)C)C(=O)[O-].CC(C)OCC(=O)C(C)(OC(C)C)C(=O)[O-].[Al+3]
InChIInChI=1S/3C11H20O5.Al/c3*1-7(2)15-6-9(12)11(5,10(13)14)16-8(3)4;/h3*7-8H,6H2,1-5H3,(H,13,14);/q;;;+3/p-3
InChIKeyHIHAUWHAUFDMGJ-UHFFFAOYSA-K
XLogP-0.64
TPSA226.98 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.79
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze aluminum tris(2-methyl-3-oxo-2,4-di(propan-2-yloxy)butanoate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of aluminum tris(2-methyl-3-oxo-2,4-di(propan-2-yloxy)butanoate)?
The IUPAC name of aluminum tris(2-methyl-3-oxo-2,4-di(propan-2-yloxy)butanoate) (CID 22102106) is aluminum tris(2-methyl-3-oxo-2,4-di(propan-2-yloxy)butanoate).
What is the SMILES notation for aluminum tris(2-methyl-3-oxo-2,4-di(propan-2-yloxy)butanoate)?
The canonical SMILES for aluminum tris(2-methyl-3-oxo-2,4-di(propan-2-yloxy)butanoate) is CC(C)OCC(=O)C(C)(OC(C)C)C(=O)[O-].CC(C)OCC(=O)C(C)(OC(C)C)C(=O)[O-].CC(C)OCC(=O)C(C)(OC(C)C)C(=O)[O-].[Al+3].
What is the InChIKey of aluminum tris(2-methyl-3-oxo-2,4-di(propan-2-yloxy)butanoate)?
The InChIKey is HIHAUWHAUFDMGJ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C11H20O5.Al/c3*1-7(2)15-6-9(12)11(5,10(13)14)16-8(3)4;/h3*7-8H,6H2,1-5H3,(H,13,14);/q;;;+3/p-3.
What are the key properties of aluminum tris(2-methyl-3-oxo-2,4-di(propan-2-yloxy)butanoate)?
aluminum tris(2-methyl-3-oxo-2,4-di(propan-2-yloxy)butanoate) has a molecular weight of 720.79 g/mol, XLogP of -0.64, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(2-methyl-3-oxo-2,4-di(propan-2-yloxy)butanoate) is sourced from PubChem (CID 22102106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).