alumane;bis(butan-1-ol);3-oxopentanoic acid;tris(propan-1-ol);zirconium

C22H55AlO8Zr — CID 173180391

IUPACalumane;bis(butan-1-ol);3-oxopentanoic acid;tris(propan-1-ol);zirconium
SMILESCCC(=O)CC(=O)O.CCCCO.CCCCO.CCCO.CCCO.CCCO.[AlH3].[Zr]
InChIInChI=1S/C5H8O3.2C4H10O.3C3H8O.Al.Zr.3H/c1-2-4(6)3-5(7)8;2*1-2-3-4-5;3*1-2-3-4;;;;;/h2-3H2,1H3,(H,7,8);2*5H,2-4H2,1H3;3*4H,2-3H2,1H3;;;;;
InChIKeyGEXOODMUOSUINF-UHFFFAOYSA-N
MW565.88 g/mol
LogP1.98
Rot. Bonds10

About alumane;bis(butan-1-ol);3-oxopentanoic acid;tris(propan-1-ol);zirconium

alumane;bis(butan-1-ol);3-oxopentanoic acid;tris(propan-1-ol);zirconium (PubChem CID 173180391) has the molecular formula C22H55AlO8Zr and a molecular weight of 565.88 g/mol. Its IUPAC name is alumane;bis(butan-1-ol);3-oxopentanoic acid;tris(propan-1-ol);zirconium.

Molecular Properties

Compound Namealumane;bis(butan-1-ol);3-oxopentanoic acid;tris(propan-1-ol);zirconium
PubChem CID173180391
Molecular FormulaC22H55AlO8Zr
Molecular Weight565.88 g/mol
Exact Mass564.28
IUPAC Namealumane;bis(butan-1-ol);3-oxopentanoic acid;tris(propan-1-ol);zirconium
SMILESCCC(=O)CC(=O)O.CCCCO.CCCCO.CCCO.CCCO.CCCO.[AlH3].[Zr]
InChIInChI=1S/C5H8O3.2C4H10O.3C3H8O.Al.Zr.3H/c1-2-4(6)3-5(7)8;2*1-2-3-4-5;3*1-2-3-4;;;;;/h2-3H2,1H3,(H,7,8);2*5H,2-4H2,1H3;3*4H,2-3H2,1H3;;;;;
InChIKeyGEXOODMUOSUINF-UHFFFAOYSA-N
XLogP1.98
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.88
LogP ≤ 51.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of alumane;bis(butan-1-ol);3-oxopentanoic acid;tris(propan-1-ol);zirconium?
The IUPAC name of alumane;bis(butan-1-ol);3-oxopentanoic acid;tris(propan-1-ol);zirconium (CID 173180391) is alumane;bis(butan-1-ol);3-oxopentanoic acid;tris(propan-1-ol);zirconium.
What is the SMILES notation for alumane;bis(butan-1-ol);3-oxopentanoic acid;tris(propan-1-ol);zirconium?
The canonical SMILES for alumane;bis(butan-1-ol);3-oxopentanoic acid;tris(propan-1-ol);zirconium is CCC(=O)CC(=O)O.CCCCO.CCCCO.CCCO.CCCO.CCCO.[AlH3].[Zr].
What is the InChIKey of alumane;bis(butan-1-ol);3-oxopentanoic acid;tris(propan-1-ol);zirconium?
The InChIKey is GEXOODMUOSUINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.2C4H10O.3C3H8O.Al.Zr.3H/c1-2-4(6)3-5(7)8;2*1-2-3-4-5;3*1-2-3-4;;;;;/h2-3H2,1H3,(H,7,8);2*5H,2-4H2,1H3;3*4H,2-3H2,1H3;;;;;.
What are the key properties of alumane;bis(butan-1-ol);3-oxopentanoic acid;tris(propan-1-ol);zirconium?
alumane;bis(butan-1-ol);3-oxopentanoic acid;tris(propan-1-ol);zirconium has a molecular weight of 565.88 g/mol, XLogP of 1.98, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;bis(butan-1-ol);3-oxopentanoic acid;tris(propan-1-ol);zirconium is sourced from PubChem (CID 173180391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).