gallium tris(3-methylbenzoate)

C24H21GaO6 — CID 22604030

IUPACgallium tris(3-methylbenzoate)
SMILESCc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.[Ga+3]
InChIInChI=1S/3C8H8O2.Ga/c3*1-6-3-2-4-7(5-6)8(9)10;/h3*2-5H,1H3,(H,9,10);/q;;;+3/p-3
InChIKeyXLIJNTVRZHJOTA-UHFFFAOYSA-K
MW475.15 g/mol
LogP0.69
Rot. Bonds3

About gallium tris(3-methylbenzoate)

gallium tris(3-methylbenzoate) (PubChem CID 22604030) has the molecular formula C24H21GaO6 and a molecular weight of 475.15 g/mol. Its IUPAC name is gallium tris(3-methylbenzoate).

Molecular Properties

Compound Namegallium tris(3-methylbenzoate)
PubChem CID22604030
Molecular FormulaC24H21GaO6
Molecular Weight475.15 g/mol
Exact Mass474.06
IUPAC Namegallium tris(3-methylbenzoate)
SMILESCc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.[Ga+3]
InChIInChI=1S/3C8H8O2.Ga/c3*1-6-3-2-4-7(5-6)8(9)10;/h3*2-5H,1H3,(H,9,10);/q;;;+3/p-3
InChIKeyXLIJNTVRZHJOTA-UHFFFAOYSA-K
XLogP0.69
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.15
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 101297342
CID 101297342
bis(3-methylphenyl)methanone
CID 17848
bis(benzene-1,3-dicarboxylate);ruthenium(4+)
CID 88500443
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371
3-methylbenzoic acid
CID 7418
(3-methylbenzoyl)azanium
CID 153183849
3-methylbenzenecarboselenoic Se-acid
CID 166513879
CID 101317896
CID 101317896
CID 101317980
CID 101317980
3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7040416
ethane;1-(3-methylphenyl)ethanone;molecular hydrogen
CID 143647766
sodium 3-carboxybenzoate
CID 23668865

Frequently Asked Questions

What is the IUPAC name of gallium tris(3-methylbenzoate)?
The IUPAC name of gallium tris(3-methylbenzoate) (CID 22604030) is gallium tris(3-methylbenzoate).
What is the SMILES notation for gallium tris(3-methylbenzoate)?
The canonical SMILES for gallium tris(3-methylbenzoate) is Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.[Ga+3].
What is the InChIKey of gallium tris(3-methylbenzoate)?
The InChIKey is XLIJNTVRZHJOTA-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H8O2.Ga/c3*1-6-3-2-4-7(5-6)8(9)10;/h3*2-5H,1H3,(H,9,10);/q;;;+3/p-3.
What are the key properties of gallium tris(3-methylbenzoate)?
gallium tris(3-methylbenzoate) has a molecular weight of 475.15 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for gallium tris(3-methylbenzoate) is sourced from PubChem (CID 22604030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).