dialuminum;tris(octadecanoate);tribenzoate

C75H120Al2O12 — CID 18366499

IUPACdialuminum;tris(octadecanoate);tribenzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Al+3].[Al+3]
InChIInChI=1S/3C18H36O2.3C7H6O2.2Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*8-7(9)6-4-2-1-3-5-6;;/h3*2-17H2,1H3,(H,19,20);3*1-5H,(H,8,9);;/q;;;;;;2*+3/p-6
InChIKeyRWEPHIJDCZEHMW-UHFFFAOYSA-H
MW1267.74 g/mol
LogP14.38
Rot. Bonds51

About dialuminum;tris(octadecanoate);tribenzoate

dialuminum;tris(octadecanoate);tribenzoate (PubChem CID 18366499) has the molecular formula C75H120Al2O12 and a molecular weight of 1267.74 g/mol. Its IUPAC name is dialuminum;tris(octadecanoate);tribenzoate.

Molecular Properties

Compound Namedialuminum;tris(octadecanoate);tribenzoate
PubChem CID18366499
Molecular FormulaC75H120Al2O12
Molecular Weight1267.74 g/mol
Exact Mass1266.84
IUPAC Namedialuminum;tris(octadecanoate);tribenzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Al+3].[Al+3]
InChIInChI=1S/3C18H36O2.3C7H6O2.2Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*8-7(9)6-4-2-1-3-5-6;;/h3*2-17H2,1H3,(H,19,20);3*1-5H,(H,8,9);;/q;;;;;;2*+3/p-6
InChIKeyRWEPHIJDCZEHMW-UHFFFAOYSA-H
XLogP14.38
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds51
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.74
LogP ≤ 514.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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hexanoate;triphenylazanium
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Frequently Asked Questions

What is the IUPAC name of dialuminum;tris(octadecanoate);tribenzoate?
The IUPAC name of dialuminum;tris(octadecanoate);tribenzoate (CID 18366499) is dialuminum;tris(octadecanoate);tribenzoate.
What is the SMILES notation for dialuminum;tris(octadecanoate);tribenzoate?
The canonical SMILES for dialuminum;tris(octadecanoate);tribenzoate is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Al+3].[Al+3].
What is the InChIKey of dialuminum;tris(octadecanoate);tribenzoate?
The InChIKey is RWEPHIJDCZEHMW-UHFFFAOYSA-H. The full InChI is InChI=1S/3C18H36O2.3C7H6O2.2Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*8-7(9)6-4-2-1-3-5-6;;/h3*2-17H2,1H3,(H,19,20);3*1-5H,(H,8,9);;/q;;;;;;2*+3/p-6.
What are the key properties of dialuminum;tris(octadecanoate);tribenzoate?
dialuminum;tris(octadecanoate);tribenzoate has a molecular weight of 1267.74 g/mol, XLogP of 14.38, 51 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;tris(octadecanoate);tribenzoate is sourced from PubChem (CID 18366499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).