aluminum tris(2-hydroxy-2-methyl-3-oxoicosanoate)

C63H117AlO12 — CID 24830974

IUPACaluminum tris(2-hydroxy-2-methyl-3-oxoicosanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C)(O)C(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)C(C)(O)C(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)C(C)(O)C(=O)[O-].[Al+3]
InChIInChI=1S/3C21H40O4.Al/c3*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)21(2,25)20(23)24;/h3*25H,3-18H2,1-2H3,(H,23,24);/q;;;+3/p-3
InChIKeyRLILSELXYHFOTE-UHFFFAOYSA-K
MW1093.60 g/mol
LogP12.57
Rot. Bonds54

About aluminum tris(2-hydroxy-2-methyl-3-oxoicosanoate)

aluminum tris(2-hydroxy-2-methyl-3-oxoicosanoate) (PubChem CID 24830974) has the molecular formula C63H117AlO12 and a molecular weight of 1093.60 g/mol. Its IUPAC name is aluminum tris(2-hydroxy-2-methyl-3-oxoicosanoate).

Molecular Properties

Compound Namealuminum tris(2-hydroxy-2-methyl-3-oxoicosanoate)
PubChem CID24830974
Molecular FormulaC63H117AlO12
Molecular Weight1093.60 g/mol
Exact Mass1092.84
IUPAC Namealuminum tris(2-hydroxy-2-methyl-3-oxoicosanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C)(O)C(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)C(C)(O)C(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)C(C)(O)C(=O)[O-].[Al+3]
InChIInChI=1S/3C21H40O4.Al/c3*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)21(2,25)20(23)24;/h3*25H,3-18H2,1-2H3,(H,23,24);/q;;;+3/p-3
InChIKeyRLILSELXYHFOTE-UHFFFAOYSA-K
XLogP12.57
TPSA232.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds54
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.60
LogP ≤ 512.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

azanium 2-hydroxy-2-methyl-3-oxoicosanoate
CID 171853468
sodium 2,2-dimethyl-3-oxotetradecanoate
CID 139662035
calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid
CID 173104352
aluminum tris(dodecanoate)
CID 18764696
aluminum octanoate
CID 23176142
2-amino-2-methylpentadecan-3-one
CID 116560229
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
2-fluoro-2-methyldecan-3-one
CID 14645302
2-amino-2-methyloctadecan-3-one
CID 175961283
3-ethyl-3-hydroxydecan-4-one
CID 103446891
1-amino-2-hydroxy-2-methyltetradecan-3-one
CID 141154227
aluminum;lithium;tetrakis(octadecanoate)
CID 159733427

Frequently Asked Questions

What is the IUPAC name of aluminum tris(2-hydroxy-2-methyl-3-oxoicosanoate)?
The IUPAC name of aluminum tris(2-hydroxy-2-methyl-3-oxoicosanoate) (CID 24830974) is aluminum tris(2-hydroxy-2-methyl-3-oxoicosanoate).
What is the SMILES notation for aluminum tris(2-hydroxy-2-methyl-3-oxoicosanoate)?
The canonical SMILES for aluminum tris(2-hydroxy-2-methyl-3-oxoicosanoate) is CCCCCCCCCCCCCCCCCC(=O)C(C)(O)C(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)C(C)(O)C(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)C(C)(O)C(=O)[O-].[Al+3].
What is the InChIKey of aluminum tris(2-hydroxy-2-methyl-3-oxoicosanoate)?
The InChIKey is RLILSELXYHFOTE-UHFFFAOYSA-K. The full InChI is InChI=1S/3C21H40O4.Al/c3*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)21(2,25)20(23)24;/h3*25H,3-18H2,1-2H3,(H,23,24);/q;;;+3/p-3.
What are the key properties of aluminum tris(2-hydroxy-2-methyl-3-oxoicosanoate)?
aluminum tris(2-hydroxy-2-methyl-3-oxoicosanoate) has a molecular weight of 1093.60 g/mol, XLogP of 12.57, 54 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(2-hydroxy-2-methyl-3-oxoicosanoate) is sourced from PubChem (CID 24830974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).