aluminum tris(2,5-dimethylbenzoate)

C27H27AlO6 — CID 22604903

IUPACaluminum tris(2,5-dimethylbenzoate)
SMILESCc1ccc(C)c(C(=O)[O-])c1.Cc1ccc(C)c(C(=O)[O-])c1.Cc1ccc(C)c(C(=O)[O-])c1.[Al+3]
InChIInChI=1S/3C9H10O2.Al/c3*1-6-3-4-7(2)8(5-6)9(10)11;/h3*3-5H,1-2H3,(H,10,11);/q;;;+3/p-3
InChIKeyOVQASECWYZJCFE-UHFFFAOYSA-K
MW474.49 g/mol
LogP1.62
Rot. Bonds3

About aluminum tris(2,5-dimethylbenzoate)

aluminum tris(2,5-dimethylbenzoate) (PubChem CID 22604903) has the molecular formula C27H27AlO6 and a molecular weight of 474.49 g/mol. Its IUPAC name is aluminum tris(2,5-dimethylbenzoate).

Molecular Properties

Compound Namealuminum tris(2,5-dimethylbenzoate)
PubChem CID22604903
Molecular FormulaC27H27AlO6
Molecular Weight474.49 g/mol
Exact Mass474.16
IUPAC Namealuminum tris(2,5-dimethylbenzoate)
SMILESCc1ccc(C)c(C(=O)[O-])c1.Cc1ccc(C)c(C(=O)[O-])c1.Cc1ccc(C)c(C(=O)[O-])c1.[Al+3]
InChIInChI=1S/3C9H10O2.Al/c3*1-6-3-4-7(2)8(5-6)9(10)11;/h3*3-5H,1-2H3,(H,10,11);/q;;;+3/p-3
InChIKeyOVQASECWYZJCFE-UHFFFAOYSA-K
XLogP1.62
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dipotassium;4-methylphthalate
CID 140576906
potassium 2-hydroxy-5-methylbenzoate
CID 67847974
2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693
(Z)-1,2-bis(2,5-dimethylphenyl)ethene-1,2-diol
CID 126634568
2-bromo-1-(2,5-dimethylphenyl)-2-methylpropan-1-one
CID 121000550
indium(3+);tris(2,3,5-trimethylbenzoate)
CID 22604763
N',2,5-trimethylbenzohydrazide
CID 116846828
4-methyl-2-propan-2-ylbenzoate
CID 23454400
2,3-dimethylbenzoate;2,5-dimethylbenzoate;3,4-dimethylbenzoate;3,5-dimethylbenzoate;methane;3-methylbenzoate
CID 158623764
5-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylate
CID 6957868
2,5-dimethylbenzoyl isocyanate
CID 83529649
nitroso 2,5-dimethylbenzoate
CID 175399120

Frequently Asked Questions

What is the IUPAC name of aluminum tris(2,5-dimethylbenzoate)?
The IUPAC name of aluminum tris(2,5-dimethylbenzoate) (CID 22604903) is aluminum tris(2,5-dimethylbenzoate).
What is the SMILES notation for aluminum tris(2,5-dimethylbenzoate)?
The canonical SMILES for aluminum tris(2,5-dimethylbenzoate) is Cc1ccc(C)c(C(=O)[O-])c1.Cc1ccc(C)c(C(=O)[O-])c1.Cc1ccc(C)c(C(=O)[O-])c1.[Al+3].
What is the InChIKey of aluminum tris(2,5-dimethylbenzoate)?
The InChIKey is OVQASECWYZJCFE-UHFFFAOYSA-K. The full InChI is InChI=1S/3C9H10O2.Al/c3*1-6-3-4-7(2)8(5-6)9(10)11;/h3*3-5H,1-2H3,(H,10,11);/q;;;+3/p-3.
What are the key properties of aluminum tris(2,5-dimethylbenzoate)?
aluminum tris(2,5-dimethylbenzoate) has a molecular weight of 474.49 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(2,5-dimethylbenzoate) is sourced from PubChem (CID 22604903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).