dialuminum;hexakis(3-oxo-4,4-di(propan-2-yloxy)butanoate)

C60H102Al2O30 — CID 175606848

IUPACdialuminum;hexakis(3-oxo-4,4-di(propan-2-yloxy)butanoate)
SMILESCC(C)OC(OC(C)C)C(=O)CC(=O)[O-].CC(C)OC(OC(C)C)C(=O)CC(=O)[O-].CC(C)OC(OC(C)C)C(=O)CC(=O)[O-].CC(C)OC(OC(C)C)C(=O)CC(=O)[O-].CC(C)OC(OC(C)C)C(=O)CC(=O)[O-].CC(C)OC(OC(C)C)C(=O)CC(=O)[O-].[Al+3].[Al+3]
InChIInChI=1S/6C10H18O5.2Al/c6*1-6(2)14-10(15-7(3)4)8(11)5-9(12)13;;/h6*6-7,10H,5H2,1-4H3,(H,12,13);;/q;;;;;;2*+3/p-6
InChIKeyQEPMYQMQHSQAPG-UHFFFAOYSA-H
MW1357.41 g/mol
LogP-1.53
Rot. Bonds42

About dialuminum;hexakis(3-oxo-4,4-di(propan-2-yloxy)butanoate)

dialuminum;hexakis(3-oxo-4,4-di(propan-2-yloxy)butanoate) (PubChem CID 175606848) has the molecular formula C60H102Al2O30 and a molecular weight of 1357.41 g/mol. Its IUPAC name is dialuminum;hexakis(3-oxo-4,4-di(propan-2-yloxy)butanoate).

Molecular Properties

Compound Namedialuminum;hexakis(3-oxo-4,4-di(propan-2-yloxy)butanoate)
PubChem CID175606848
Molecular FormulaC60H102Al2O30
Molecular Weight1357.41 g/mol
Exact Mass1356.61
IUPAC Namedialuminum;hexakis(3-oxo-4,4-di(propan-2-yloxy)butanoate)
SMILESCC(C)OC(OC(C)C)C(=O)CC(=O)[O-].CC(C)OC(OC(C)C)C(=O)CC(=O)[O-].CC(C)OC(OC(C)C)C(=O)CC(=O)[O-].CC(C)OC(OC(C)C)C(=O)CC(=O)[O-].CC(C)OC(OC(C)C)C(=O)CC(=O)[O-].CC(C)OC(OC(C)C)C(=O)CC(=O)[O-].[Al+3].[Al+3]
InChIInChI=1S/6C10H18O5.2Al/c6*1-6(2)14-10(15-7(3)4)8(11)5-9(12)13;;/h6*6-7,10H,5H2,1-4H3,(H,12,13);;/q;;;;;;2*+3/p-6
InChIKeyQEPMYQMQHSQAPG-UHFFFAOYSA-H
XLogP-1.53
TPSA453.96 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds42
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001357.41
LogP ≤ 5-1.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

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

aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane
CID 175425812
aluminum tris(3-[2,2-di(propan-2-yloxy)acetyl]oxy-2-oxopropanoate)
CID 159199648
(2S,3S)-2,3-di(propan-2-yloxy)butanedioate
CID 91756441
aluminum tris(4-ethyl-3-oxo-4-propan-2-yloxyhexanoate)
CID 160863535
tetrakis(2,3-di(propan-2-yloxy)butanedioate);tetrakis(propan-2-olate);tris(titanium(4+))
CID 173319991
bis(4-[2-(1-carboxylato-2-oxopentan-3-yl)oxypropoxy]-3-oxohexanoate);titanium(4+)
CID 175727695
bis(4-ethyl-3-oxohexanoate);titanium(2+);dihydrate
CID 174056895
bis(4-ethyl-3-oxohexanoate);bis(2-methylpropan-1-ol);titanium(2+)
CID 175750840
carbonic acid;2-propan-2-yloxypropane
CID 158018053
cobalt(3+);3-oxobutanoate;bis(propan-2-olate)
CID 173419525
acetic acid;2,2-di(propan-2-yloxy)acetic acid;titanium
CID 172768104
bis(neodymium(3+));tris(propanedioate)
CID 159312291

Frequently Asked Questions

What is the IUPAC name of dialuminum;hexakis(3-oxo-4,4-di(propan-2-yloxy)butanoate)?
The IUPAC name of dialuminum;hexakis(3-oxo-4,4-di(propan-2-yloxy)butanoate) (CID 175606848) is dialuminum;hexakis(3-oxo-4,4-di(propan-2-yloxy)butanoate).
What is the SMILES notation for dialuminum;hexakis(3-oxo-4,4-di(propan-2-yloxy)butanoate)?
The canonical SMILES for dialuminum;hexakis(3-oxo-4,4-di(propan-2-yloxy)butanoate) is CC(C)OC(OC(C)C)C(=O)CC(=O)[O-].CC(C)OC(OC(C)C)C(=O)CC(=O)[O-].CC(C)OC(OC(C)C)C(=O)CC(=O)[O-].CC(C)OC(OC(C)C)C(=O)CC(=O)[O-].CC(C)OC(OC(C)C)C(=O)CC(=O)[O-].CC(C)OC(OC(C)C)C(=O)CC(=O)[O-].[Al+3].[Al+3].
What is the InChIKey of dialuminum;hexakis(3-oxo-4,4-di(propan-2-yloxy)butanoate)?
The InChIKey is QEPMYQMQHSQAPG-UHFFFAOYSA-H. The full InChI is InChI=1S/6C10H18O5.2Al/c6*1-6(2)14-10(15-7(3)4)8(11)5-9(12)13;;/h6*6-7,10H,5H2,1-4H3,(H,12,13);;/q;;;;;;2*+3/p-6.
What are the key properties of dialuminum;hexakis(3-oxo-4,4-di(propan-2-yloxy)butanoate)?
dialuminum;hexakis(3-oxo-4,4-di(propan-2-yloxy)butanoate) has a molecular weight of 1357.41 g/mol, XLogP of -1.53, 42 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;hexakis(3-oxo-4,4-di(propan-2-yloxy)butanoate) is sourced from PubChem (CID 175606848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).