alumane;bis(3-oxobutanoic acid);propan-2-ol

C11H23AlO7 — CID 175404831

IUPACalumane;bis(3-oxobutanoic acid);propan-2-ol
SMILESCC(=O)CC(=O)O.CC(=O)CC(=O)O.CC(C)O.[AlH3]
InChIInChI=1S/2C4H6O3.C3H8O.Al.3H/c2*1-3(5)2-4(6)7;1-3(2)4;;;;/h2*2H2,1H3,(H,6,7);3-4H,1-2H3;;;;
InChIKeyVCZNOBURQBUQEK-UHFFFAOYSA-N
MW294.28 g/mol
LogP-0.70
Rot. Bonds4

About alumane;bis(3-oxobutanoic acid);propan-2-ol

alumane;bis(3-oxobutanoic acid);propan-2-ol (PubChem CID 175404831) has the molecular formula C11H23AlO7 and a molecular weight of 294.28 g/mol. Its IUPAC name is alumane;bis(3-oxobutanoic acid);propan-2-ol.

Molecular Properties

Compound Namealumane;bis(3-oxobutanoic acid);propan-2-ol
PubChem CID175404831
Molecular FormulaC11H23AlO7
Molecular Weight294.28 g/mol
Exact Mass294.13
IUPAC Namealumane;bis(3-oxobutanoic acid);propan-2-ol
SMILESCC(=O)CC(=O)O.CC(=O)CC(=O)O.CC(C)O.[AlH3]
InChIInChI=1S/2C4H6O3.C3H8O.Al.3H/c2*1-3(5)2-4(6)7;1-3(2)4;;;;/h2*2H2,1H3,(H,6,7);3-4H,1-2H3;;;;
InChIKeyVCZNOBURQBUQEK-UHFFFAOYSA-N
XLogP-0.70
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze alumane;bis(3-oxobutanoic acid);propan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

3-oxobutanoic acid
CID 96
bis(butan-2-ol);3-oxobutanoic acid
CID 87251027
nickel;3-oxobutanoic acid
CID 54611990
bis(pentane-2,4-dione);bis(propan-2-ol);zirconium
CID 157051776
bis(pentane-2,4-dione);propan-2-ol;titanium
CID 175367620
ethene;3-oxobutanoic acid
CID 160700842
pentane-2,4-dione;tris(propan-2-ol);titanium
CID 88807291
3-oxobutanoic acid;propan-2-yl acetate
CID 160874016
calcium;3-oxobutanoic acid;carbonate
CID 175960465
chloroethane;3-oxobutanoic acid
CID 174461948
iron;2-methylpropane;3-oxobutanoic acid
CID 161333798
3-oxobutanoic acid;propane;zirconium
CID 175002834

Frequently Asked Questions

What is the IUPAC name of alumane;bis(3-oxobutanoic acid);propan-2-ol?
The IUPAC name of alumane;bis(3-oxobutanoic acid);propan-2-ol (CID 175404831) is alumane;bis(3-oxobutanoic acid);propan-2-ol.
What is the SMILES notation for alumane;bis(3-oxobutanoic acid);propan-2-ol?
The canonical SMILES for alumane;bis(3-oxobutanoic acid);propan-2-ol is CC(=O)CC(=O)O.CC(=O)CC(=O)O.CC(C)O.[AlH3].
What is the InChIKey of alumane;bis(3-oxobutanoic acid);propan-2-ol?
The InChIKey is VCZNOBURQBUQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H6O3.C3H8O.Al.3H/c2*1-3(5)2-4(6)7;1-3(2)4;;;;/h2*2H2,1H3,(H,6,7);3-4H,1-2H3;;;;.
What are the key properties of alumane;bis(3-oxobutanoic acid);propan-2-ol?
alumane;bis(3-oxobutanoic acid);propan-2-ol has a molecular weight of 294.28 g/mol, XLogP of -0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;bis(3-oxobutanoic acid);propan-2-ol is sourced from PubChem (CID 175404831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).