dialuminum;tris(2-oxidooxy-2-(2-oxidooxybutan-2-ylperoxy)butane)

C24H48Al2O18 — CID 173456876

IUPACdialuminum;tris(2-oxidooxy-2-(2-oxidooxybutan-2-ylperoxy)butane)
SMILESCCC(C)(O[O-])OOC(C)(CC)O[O-].CCC(C)(O[O-])OOC(C)(CC)O[O-].CCC(C)(O[O-])OOC(C)(CC)O[O-].[Al+3].[Al+3]
InChIInChI=1S/3C8H18O6.2Al/c3*1-5-7(3,11-9)13-14-8(4,6-2)12-10;;/h3*9-10H,5-6H2,1-4H3;;/q;;;2*+3/p-6
InChIKeyZVNPTSVEFRHZHG-UHFFFAOYSA-H
MW678.59 g/mol
LogP-1.45
Rot. Bonds21

About dialuminum;tris(2-oxidooxy-2-(2-oxidooxybutan-2-ylperoxy)butane)

dialuminum;tris(2-oxidooxy-2-(2-oxidooxybutan-2-ylperoxy)butane) (PubChem CID 173456876) has the molecular formula C24H48Al2O18 and a molecular weight of 678.59 g/mol. Its IUPAC name is dialuminum;tris(2-oxidooxy-2-(2-oxidooxybutan-2-ylperoxy)butane).

Molecular Properties

Compound Namedialuminum;tris(2-oxidooxy-2-(2-oxidooxybutan-2-ylperoxy)butane)
PubChem CID173456876
Molecular FormulaC24H48Al2O18
Molecular Weight678.59 g/mol
Exact Mass678.25
IUPAC Namedialuminum;tris(2-oxidooxy-2-(2-oxidooxybutan-2-ylperoxy)butane)
SMILESCCC(C)(O[O-])OOC(C)(CC)O[O-].CCC(C)(O[O-])OOC(C)(CC)O[O-].CCC(C)(O[O-])OOC(C)(CC)O[O-].[Al+3].[Al+3]
InChIInChI=1S/3C8H18O6.2Al/c3*1-5-7(3,11-9)13-14-8(4,6-2)12-10;;/h3*9-10H,5-6H2,1-4H3;;/q;;;2*+3/p-6
InChIKeyZVNPTSVEFRHZHG-UHFFFAOYSA-H
XLogP-1.45
TPSA249.12 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.59
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dialuminum;tris(2-oxidooxy-2-(2-oxidooxybutan-2-ylperoxy)butane)?
The IUPAC name of dialuminum;tris(2-oxidooxy-2-(2-oxidooxybutan-2-ylperoxy)butane) (CID 173456876) is dialuminum;tris(2-oxidooxy-2-(2-oxidooxybutan-2-ylperoxy)butane).
What is the SMILES notation for dialuminum;tris(2-oxidooxy-2-(2-oxidooxybutan-2-ylperoxy)butane)?
The canonical SMILES for dialuminum;tris(2-oxidooxy-2-(2-oxidooxybutan-2-ylperoxy)butane) is CCC(C)(O[O-])OOC(C)(CC)O[O-].CCC(C)(O[O-])OOC(C)(CC)O[O-].CCC(C)(O[O-])OOC(C)(CC)O[O-].[Al+3].[Al+3].
What is the InChIKey of dialuminum;tris(2-oxidooxy-2-(2-oxidooxybutan-2-ylperoxy)butane)?
The InChIKey is ZVNPTSVEFRHZHG-UHFFFAOYSA-H. The full InChI is InChI=1S/3C8H18O6.2Al/c3*1-5-7(3,11-9)13-14-8(4,6-2)12-10;;/h3*9-10H,5-6H2,1-4H3;;/q;;;2*+3/p-6.
What are the key properties of dialuminum;tris(2-oxidooxy-2-(2-oxidooxybutan-2-ylperoxy)butane)?
dialuminum;tris(2-oxidooxy-2-(2-oxidooxybutan-2-ylperoxy)butane) has a molecular weight of 678.59 g/mol, XLogP of -1.45, 21 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;tris(2-oxidooxy-2-(2-oxidooxybutan-2-ylperoxy)butane) is sourced from PubChem (CID 173456876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).