gallium propane-1,2,3-tricarboxylate

C6H5GaO6 — CID 175397549

IUPACgallium propane-1,2,3-tricarboxylate
SMILESO=C([O-])CC(CC(=O)[O-])C(=O)[O-].[Ga+3]
InChIInChI=1S/C6H8O6.Ga/c7-4(8)1-3(6(11)12)2-5(9)10;/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+3/p-3
InChIKeyQHMZQTJDJGAHJH-UHFFFAOYSA-K
MW242.82 g/mol
LogP-4.75
Rot. Bonds5

About gallium propane-1,2,3-tricarboxylate

gallium propane-1,2,3-tricarboxylate (PubChem CID 175397549) has the molecular formula C6H5GaO6 and a molecular weight of 242.82 g/mol. Its IUPAC name is gallium propane-1,2,3-tricarboxylate.

Molecular Properties

Compound Namegallium propane-1,2,3-tricarboxylate
PubChem CID175397549
Molecular FormulaC6H5GaO6
Molecular Weight242.82 g/mol
Exact Mass241.93
IUPAC Namegallium propane-1,2,3-tricarboxylate
SMILESO=C([O-])CC(CC(=O)[O-])C(=O)[O-].[Ga+3]
InChIInChI=1S/C6H8O6.Ga/c7-4(8)1-3(6(11)12)2-5(9)10;/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+3/p-3
InChIKeyQHMZQTJDJGAHJH-UHFFFAOYSA-K
XLogP-4.75
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.82
LogP ≤ 5-4.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dipotassium;2-ethylbutanedioate
CID 172823194
(2S)-butane-1,2,4-tricarboxylate
CID 7000096
(2R)-butane-1,2,4-tricarboxylate
CID 6992751
2-prop-2-enylbutanedioate
CID 18008387
tetrasodium;butane-1,2,4-tricarboxylate;dihydrogen phosphate
CID 141455470
magnesium 3-carbonoperoxoylpentanedioate
CID 175980347
disilver;2-hydroxybutanedioate
CID 14299093
tris(2-hydroxybutanedioate);bis(yttrium(3+))
CID 173103435
2-aminobutanedioate
CID 4519554
disodium;(2S)-2-hydroxybutanedioate
CID 6097189
tris(2-hydroxybutanedioate);bis(terbium(3+))
CID 173160363
cadmium(2+);2-hydroxybutanedioate
CID 87607349

Frequently Asked Questions

What is the IUPAC name of gallium propane-1,2,3-tricarboxylate?
The IUPAC name of gallium propane-1,2,3-tricarboxylate (CID 175397549) is gallium propane-1,2,3-tricarboxylate.
What is the SMILES notation for gallium propane-1,2,3-tricarboxylate?
The canonical SMILES for gallium propane-1,2,3-tricarboxylate is O=C([O-])CC(CC(=O)[O-])C(=O)[O-].[Ga+3].
What is the InChIKey of gallium propane-1,2,3-tricarboxylate?
The InChIKey is QHMZQTJDJGAHJH-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H8O6.Ga/c7-4(8)1-3(6(11)12)2-5(9)10;/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+3/p-3.
What are the key properties of gallium propane-1,2,3-tricarboxylate?
gallium propane-1,2,3-tricarboxylate has a molecular weight of 242.82 g/mol, XLogP of -4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for gallium propane-1,2,3-tricarboxylate is sourced from PubChem (CID 175397549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).