aluminum tris(2,3,6-trimethylbenzoate)

C30H33AlO6 — CID 22604250

IUPACaluminum tris(2,3,6-trimethylbenzoate)
SMILESCc1ccc(C)c(C(=O)[O-])c1C.Cc1ccc(C)c(C(=O)[O-])c1C.Cc1ccc(C)c(C(=O)[O-])c1C.[Al+3]
InChIInChI=1S/3C10H12O2.Al/c3*1-6-4-5-7(2)9(8(6)3)10(11)12;/h3*4-5H,1-3H3,(H,11,12);/q;;;+3/p-3
InChIKeyYCXXRKCLSIUHOZ-UHFFFAOYSA-K
MW516.57 g/mol
LogP2.55
Rot. Bonds3

About aluminum tris(2,3,6-trimethylbenzoate)

aluminum tris(2,3,6-trimethylbenzoate) (PubChem CID 22604250) has the molecular formula C30H33AlO6 and a molecular weight of 516.57 g/mol. Its IUPAC name is aluminum tris(2,3,6-trimethylbenzoate).

Molecular Properties

Compound Namealuminum tris(2,3,6-trimethylbenzoate)
PubChem CID22604250
Molecular FormulaC30H33AlO6
Molecular Weight516.57 g/mol
Exact Mass516.21
IUPAC Namealuminum tris(2,3,6-trimethylbenzoate)
SMILESCc1ccc(C)c(C(=O)[O-])c1C.Cc1ccc(C)c(C(=O)[O-])c1C.Cc1ccc(C)c(C(=O)[O-])c1C.[Al+3]
InChIInChI=1S/3C10H12O2.Al/c3*1-6-4-5-7(2)9(8(6)3)10(11)12;/h3*4-5H,1-3H3,(H,11,12);/q;;;+3/p-3
InChIKeyYCXXRKCLSIUHOZ-UHFFFAOYSA-K
XLogP2.55
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;1-(2,3,6-trimethylphenyl)ethanone
CID 155747845
cadmium(2+);bis(2,3,5,6-tetramethylbenzoate)
CID 22604739
2,3,6-trimethylbenzoyl chloride
CID 20662008
2-carbamoyl-3,4-dimethylbenzoate
CID 22769833
phenyl-(2,3,6-trimethylphenyl)methanone
CID 14151231
bis(iron(3+));tris(2,3,5,6-tetramethylterephthalate)
CID 160653230
ethyl 2,3,6-trimethylbenzoate
CID 13126297
bis(6-chloro-2,3-dimethylphenyl)methanone
CID 139698463
6-amino-2-bromo-3-methylbenzoate
CID 5082966
aluminum tris(2,5-dimethylbenzoate)
CID 22604903
1-(2-acetyl-3,4-dimethylphenyl)ethanone;methane
CID 175205419
gallium tris(2,4,6-trimethylbenzoate)
CID 22604109

Frequently Asked Questions

What is the IUPAC name of aluminum tris(2,3,6-trimethylbenzoate)?
The IUPAC name of aluminum tris(2,3,6-trimethylbenzoate) (CID 22604250) is aluminum tris(2,3,6-trimethylbenzoate).
What is the SMILES notation for aluminum tris(2,3,6-trimethylbenzoate)?
The canonical SMILES for aluminum tris(2,3,6-trimethylbenzoate) is Cc1ccc(C)c(C(=O)[O-])c1C.Cc1ccc(C)c(C(=O)[O-])c1C.Cc1ccc(C)c(C(=O)[O-])c1C.[Al+3].
What is the InChIKey of aluminum tris(2,3,6-trimethylbenzoate)?
The InChIKey is YCXXRKCLSIUHOZ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H12O2.Al/c3*1-6-4-5-7(2)9(8(6)3)10(11)12;/h3*4-5H,1-3H3,(H,11,12);/q;;;+3/p-3.
What are the key properties of aluminum tris(2,3,6-trimethylbenzoate)?
aluminum tris(2,3,6-trimethylbenzoate) has a molecular weight of 516.57 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(2,3,6-trimethylbenzoate) is sourced from PubChem (CID 22604250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).