alumane;methyl 3-oxobutanoate;bis(propan-2-ol)

C11H27AlO5 — CID 174389281

IUPACalumane;methyl 3-oxobutanoate;bis(propan-2-ol)
SMILESCC(C)O.CC(C)O.COC(=O)CC(C)=O.[AlH3]
InChIInChI=1S/C5H8O3.2C3H8O.Al.3H/c1-4(6)3-5(7)8-2;2*1-3(2)4;;;;/h3H2,1-2H3;2*3-4H,1-2H3;;;;
InChIKeyKPVLIAODGAFCKZ-UHFFFAOYSA-N
MW266.31 g/mol
LogP-0.27
Rot. Bonds2

About alumane;methyl 3-oxobutanoate;bis(propan-2-ol)

alumane;methyl 3-oxobutanoate;bis(propan-2-ol) (PubChem CID 174389281) has the molecular formula C11H27AlO5 and a molecular weight of 266.31 g/mol. Its IUPAC name is alumane;methyl 3-oxobutanoate;bis(propan-2-ol).

Molecular Properties

Compound Namealumane;methyl 3-oxobutanoate;bis(propan-2-ol)
PubChem CID174389281
Molecular FormulaC11H27AlO5
Molecular Weight266.31 g/mol
Exact Mass266.17
IUPAC Namealumane;methyl 3-oxobutanoate;bis(propan-2-ol)
SMILESCC(C)O.CC(C)O.COC(=O)CC(C)=O.[AlH3]
InChIInChI=1S/C5H8O3.2C3H8O.Al.3H/c1-4(6)3-5(7)8-2;2*1-3(2)4;;;;/h3H2,1-2H3;2*3-4H,1-2H3;;;;
InChIKeyKPVLIAODGAFCKZ-UHFFFAOYSA-N
XLogP-0.27
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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pentane-2,4-dione;tris(propan-2-ol);titanium
CID 88807291
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Frequently Asked Questions

What is the IUPAC name of alumane;methyl 3-oxobutanoate;bis(propan-2-ol)?
The IUPAC name of alumane;methyl 3-oxobutanoate;bis(propan-2-ol) (CID 174389281) is alumane;methyl 3-oxobutanoate;bis(propan-2-ol).
What is the SMILES notation for alumane;methyl 3-oxobutanoate;bis(propan-2-ol)?
The canonical SMILES for alumane;methyl 3-oxobutanoate;bis(propan-2-ol) is CC(C)O.CC(C)O.COC(=O)CC(C)=O.[AlH3].
What is the InChIKey of alumane;methyl 3-oxobutanoate;bis(propan-2-ol)?
The InChIKey is KPVLIAODGAFCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.2C3H8O.Al.3H/c1-4(6)3-5(7)8-2;2*1-3(2)4;;;;/h3H2,1-2H3;2*3-4H,1-2H3;;;;.
What are the key properties of alumane;methyl 3-oxobutanoate;bis(propan-2-ol)?
alumane;methyl 3-oxobutanoate;bis(propan-2-ol) has a molecular weight of 266.31 g/mol, XLogP of -0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;methyl 3-oxobutanoate;bis(propan-2-ol) is sourced from PubChem (CID 174389281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).