acetyl 2,2-di(propan-2-yloxy)propanoate;alumane

C11H23AlO5 — CID 174256381

IUPACacetyl 2,2-di(propan-2-yloxy)propanoate;alumane
SMILESCC(=O)OC(=O)C(C)(OC(C)C)OC(C)C.[AlH3]
InChIInChI=1S/C11H20O5.Al.3H/c1-7(2)15-11(6,16-8(3)4)10(13)14-9(5)12;;;;/h7-8H,1-6H3;;;;
InChIKeyXWIZWHOTGMAABH-UHFFFAOYSA-N
MW262.28 g/mol
LogP0.46
Rot. Bonds5

About acetyl 2,2-di(propan-2-yloxy)propanoate;alumane

acetyl 2,2-di(propan-2-yloxy)propanoate;alumane (PubChem CID 174256381) has the molecular formula C11H23AlO5 and a molecular weight of 262.28 g/mol. Its IUPAC name is acetyl 2,2-di(propan-2-yloxy)propanoate;alumane.

Molecular Properties

Compound Nameacetyl 2,2-di(propan-2-yloxy)propanoate;alumane
PubChem CID174256381
Molecular FormulaC11H23AlO5
Molecular Weight262.28 g/mol
Exact Mass262.14
IUPAC Nameacetyl 2,2-di(propan-2-yloxy)propanoate;alumane
SMILESCC(=O)OC(=O)C(C)(OC(C)C)OC(C)C.[AlH3]
InChIInChI=1S/C11H20O5.Al.3H/c1-7(2)15-11(6,16-8(3)4)10(13)14-9(5)12;;;;/h7-8H,1-6H3;;;;
InChIKeyXWIZWHOTGMAABH-UHFFFAOYSA-N
XLogP0.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetyl 2,2-dimethylpropanoate;silver
CID 146467098
acetyl 2,2,2-trifluoroacetate;copper
CID 174842973
acetyl 2,2,3-trimethylpentanoate
CID 138692448
acetyl 2-hydroxy-2,3-dimethylpentanoate
CID 174617491
acetic acid;acetyl 2,2,2-trifluoroacetate
CID 175408776
2-acetyl-3-oxo-2-propan-2-yloxybutanoic acid;alumane
CID 175090466
acetyl 2,2-diacetyl-3-oxobutanoate;zirconium
CID 87175244
alumane;diacetyl oxalate
CID 173325871
propan-2-yl 2-acetyl-3-oxo-2-propan-2-yloxybutanoate
CID 175257909
3,3-dimethylbutan-2-yloxycarbonyl acetate
CID 12601439
propan-2-yl 2,2-dimethylpropaneperoxoate
CID 54308386
acetyl acetate;hydrochloride
CID 87138027

Frequently Asked Questions

What is the IUPAC name of acetyl 2,2-di(propan-2-yloxy)propanoate;alumane?
The IUPAC name of acetyl 2,2-di(propan-2-yloxy)propanoate;alumane (CID 174256381) is acetyl 2,2-di(propan-2-yloxy)propanoate;alumane.
What is the SMILES notation for acetyl 2,2-di(propan-2-yloxy)propanoate;alumane?
The canonical SMILES for acetyl 2,2-di(propan-2-yloxy)propanoate;alumane is CC(=O)OC(=O)C(C)(OC(C)C)OC(C)C.[AlH3].
What is the InChIKey of acetyl 2,2-di(propan-2-yloxy)propanoate;alumane?
The InChIKey is XWIZWHOTGMAABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5.Al.3H/c1-7(2)15-11(6,16-8(3)4)10(13)14-9(5)12;;;;/h7-8H,1-6H3;;;;.
What are the key properties of acetyl 2,2-di(propan-2-yloxy)propanoate;alumane?
acetyl 2,2-di(propan-2-yloxy)propanoate;alumane has a molecular weight of 262.28 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,2-di(propan-2-yloxy)propanoate;alumane is sourced from PubChem (CID 174256381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).