gallium tris(2,4,6-trimethylbenzoate)

C30H33GaO6 — CID 22604109

IUPACgallium tris(2,4,6-trimethylbenzoate)
SMILESCc1cc(C)c(C(=O)[O-])c(C)c1.Cc1cc(C)c(C(=O)[O-])c(C)c1.Cc1cc(C)c(C(=O)[O-])c(C)c1.[Ga+3]
InChIInChI=1S/3C10H12O2.Ga/c3*1-6-4-7(2)9(10(11)12)8(3)5-6;/h3*4-5H,1-3H3,(H,11,12);/q;;;+3/p-3
InChIKeyDMEDYBWKARQXIN-UHFFFAOYSA-K
MW559.31 g/mol
LogP2.55
Rot. Bonds3

About gallium tris(2,4,6-trimethylbenzoate)

gallium tris(2,4,6-trimethylbenzoate) (PubChem CID 22604109) has the molecular formula C30H33GaO6 and a molecular weight of 559.31 g/mol. Its IUPAC name is gallium tris(2,4,6-trimethylbenzoate).

Molecular Properties

Compound Namegallium tris(2,4,6-trimethylbenzoate)
PubChem CID22604109
Molecular FormulaC30H33GaO6
Molecular Weight559.31 g/mol
Exact Mass558.15
IUPAC Namegallium tris(2,4,6-trimethylbenzoate)
SMILESCc1cc(C)c(C(=O)[O-])c(C)c1.Cc1cc(C)c(C(=O)[O-])c(C)c1.Cc1cc(C)c(C(=O)[O-])c(C)c1.[Ga+3]
InChIInChI=1S/3C10H12O2.Ga/c3*1-6-4-7(2)9(10(11)12)8(3)5-6;/h3*4-5H,1-3H3,(H,11,12);/q;;;+3/p-3
InChIKeyDMEDYBWKARQXIN-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 ≤ 500559.31
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-difluoro-4-methylbenzoate
CID 86307703
2,6-bis(2,4,6-trimethylphenyl)benzoate
CID 102375892
1-(2,4,6-trimethylphenyl)ethanone;hydrochloride
CID 131862336
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
CID 140911137
CID 140911137
cadmium(2+);bis(2,3,5,6-tetramethylbenzoate)
CID 22604739
indium(3+);tris(2,3,5-trimethylbenzoate)
CID 22604763
dilithium;2-(2,4,6-trimethylphenyl)propanedioate
CID 139411164
barium(2+);2-(2,4,6-trimethylphenyl)propanedioate
CID 153423889
trihydroxy-(2,4,6-trimethylbenzoyl)phosphanium
CID 159688001
(2,4,6-trimethylbenzoyl)phosphinous acid
CID 69266180
[methyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone
CID 59218785

Frequently Asked Questions

What is the IUPAC name of gallium tris(2,4,6-trimethylbenzoate)?
The IUPAC name of gallium tris(2,4,6-trimethylbenzoate) (CID 22604109) is gallium tris(2,4,6-trimethylbenzoate).
What is the SMILES notation for gallium tris(2,4,6-trimethylbenzoate)?
The canonical SMILES for gallium tris(2,4,6-trimethylbenzoate) is Cc1cc(C)c(C(=O)[O-])c(C)c1.Cc1cc(C)c(C(=O)[O-])c(C)c1.Cc1cc(C)c(C(=O)[O-])c(C)c1.[Ga+3].
What is the InChIKey of gallium tris(2,4,6-trimethylbenzoate)?
The InChIKey is DMEDYBWKARQXIN-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H12O2.Ga/c3*1-6-4-7(2)9(10(11)12)8(3)5-6;/h3*4-5H,1-3H3,(H,11,12);/q;;;+3/p-3.
What are the key properties of gallium tris(2,4,6-trimethylbenzoate)?
gallium tris(2,4,6-trimethylbenzoate) has a molecular weight of 559.31 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 gallium tris(2,4,6-trimethylbenzoate) is sourced from PubChem (CID 22604109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).