alumane;3-oxobutanoyl 3-oxo-2-propan-2-yloxybutanoate

C11H19AlO6 — CID 175079124

IUPACalumane;3-oxobutanoyl 3-oxo-2-propan-2-yloxybutanoate
SMILESCC(=O)CC(=O)OC(=O)C(OC(C)C)C(C)=O.[AlH3]
InChIInChI=1S/C11H16O6.Al.3H/c1-6(2)16-10(8(4)13)11(15)17-9(14)5-7(3)12;;;;/h6,10H,5H2,1-4H3;;;;
InChIKeyHHXVYLIWKCLVRC-UHFFFAOYSA-N
MW274.25 g/mol
LogP-0.77
Rot. Bonds6

About alumane;3-oxobutanoyl 3-oxo-2-propan-2-yloxybutanoate

alumane;3-oxobutanoyl 3-oxo-2-propan-2-yloxybutanoate (PubChem CID 175079124) has the molecular formula C11H19AlO6 and a molecular weight of 274.25 g/mol. Its IUPAC name is alumane;3-oxobutanoyl 3-oxo-2-propan-2-yloxybutanoate.

Molecular Properties

Compound Namealumane;3-oxobutanoyl 3-oxo-2-propan-2-yloxybutanoate
PubChem CID175079124
Molecular FormulaC11H19AlO6
Molecular Weight274.25 g/mol
Exact Mass274.10
IUPAC Namealumane;3-oxobutanoyl 3-oxo-2-propan-2-yloxybutanoate
SMILESCC(=O)CC(=O)OC(=O)C(OC(C)C)C(C)=O.[AlH3]
InChIInChI=1S/C11H16O6.Al.3H/c1-6(2)16-10(8(4)13)11(15)17-9(14)5-7(3)12;;;;/h6,10H,5H2,1-4H3;;;;
InChIKeyHHXVYLIWKCLVRC-UHFFFAOYSA-N
XLogP-0.77
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of alumane;3-oxobutanoyl 3-oxo-2-propan-2-yloxybutanoate?
The IUPAC name of alumane;3-oxobutanoyl 3-oxo-2-propan-2-yloxybutanoate (CID 175079124) is alumane;3-oxobutanoyl 3-oxo-2-propan-2-yloxybutanoate.
What is the SMILES notation for alumane;3-oxobutanoyl 3-oxo-2-propan-2-yloxybutanoate?
The canonical SMILES for alumane;3-oxobutanoyl 3-oxo-2-propan-2-yloxybutanoate is CC(=O)CC(=O)OC(=O)C(OC(C)C)C(C)=O.[AlH3].
What is the InChIKey of alumane;3-oxobutanoyl 3-oxo-2-propan-2-yloxybutanoate?
The InChIKey is HHXVYLIWKCLVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6.Al.3H/c1-6(2)16-10(8(4)13)11(15)17-9(14)5-7(3)12;;;;/h6,10H,5H2,1-4H3;;;;.
What are the key properties of alumane;3-oxobutanoyl 3-oxo-2-propan-2-yloxybutanoate?
alumane;3-oxobutanoyl 3-oxo-2-propan-2-yloxybutanoate has a molecular weight of 274.25 g/mol, XLogP of -0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;3-oxobutanoyl 3-oxo-2-propan-2-yloxybutanoate is sourced from PubChem (CID 175079124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).