aluminum;bis(2-methylpropan-1-olate);octadecanoate

C26H53AlO4 — CID 102269418

IUPACaluminum;bis(2-methylpropan-1-olate);octadecanoate
SMILESCC(C)C[O-].CC(C)C[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Al+3]
InChIInChI=1S/C18H36O2.2C4H9O.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-4(2)3-5;/h2-17H2,1H3,(H,19,20);2*4H,3H2,1-2H3;/q;2*-1;+3/p-1
InChIKeyKQNHWOYDKAQGIM-UHFFFAOYSA-M
MW456.69 g/mol
LogP4.62
Rot. Bonds18

About aluminum;bis(2-methylpropan-1-olate);octadecanoate

aluminum;bis(2-methylpropan-1-olate);octadecanoate (PubChem CID 102269418) has the molecular formula C26H53AlO4 and a molecular weight of 456.69 g/mol. Its IUPAC name is aluminum;bis(2-methylpropan-1-olate);octadecanoate.

Molecular Properties

Compound Namealuminum;bis(2-methylpropan-1-olate);octadecanoate
PubChem CID102269418
Molecular FormulaC26H53AlO4
Molecular Weight456.69 g/mol
Exact Mass456.38
IUPAC Namealuminum;bis(2-methylpropan-1-olate);octadecanoate
SMILESCC(C)C[O-].CC(C)C[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Al+3]
InChIInChI=1S/C18H36O2.2C4H9O.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-4(2)3-5;/h2-17H2,1H3,(H,19,20);2*4H,3H2,1-2H3;/q;2*-1;+3/p-1
InChIKeyKQNHWOYDKAQGIM-UHFFFAOYSA-M
XLogP4.62
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.69
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

aluminum tris(dodecanoate)
CID 18764696
aluminum octanoate
CID 23176142
aluminum;lithium;tetrakis(octadecanoate)
CID 159733427
aluminum;zinc;pentakis(octadecanoate)
CID 157349852
aluminum;calcium;bis(octadecanoate)
CID 19387726
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
aluminum;azanium;zinc;octadecanoate;tetradecanoate
CID 19601869
diazanium;ethanolate;nonanoate
CID 141132654
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915
cesium tetracosanoate
CID 140771917

Frequently Asked Questions

What is the IUPAC name of aluminum;bis(2-methylpropan-1-olate);octadecanoate?
The IUPAC name of aluminum;bis(2-methylpropan-1-olate);octadecanoate (CID 102269418) is aluminum;bis(2-methylpropan-1-olate);octadecanoate.
What is the SMILES notation for aluminum;bis(2-methylpropan-1-olate);octadecanoate?
The canonical SMILES for aluminum;bis(2-methylpropan-1-olate);octadecanoate is CC(C)C[O-].CC(C)C[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Al+3].
What is the InChIKey of aluminum;bis(2-methylpropan-1-olate);octadecanoate?
The InChIKey is KQNHWOYDKAQGIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36O2.2C4H9O.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-4(2)3-5;/h2-17H2,1H3,(H,19,20);2*4H,3H2,1-2H3;/q;2*-1;+3/p-1.
What are the key properties of aluminum;bis(2-methylpropan-1-olate);octadecanoate?
aluminum;bis(2-methylpropan-1-olate);octadecanoate has a molecular weight of 456.69 g/mol, XLogP of 4.62, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;bis(2-methylpropan-1-olate);octadecanoate is sourced from PubChem (CID 102269418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).