trisodium;tris(2-hydroxyacetate);(2-hydroxyacetic acid)

C136H269Na3O204 — CID 173437096

IUPACtrisodium;tris(2-hydroxyacetate);(2-hydroxyacetic acid)
SMILESO=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C([O-])CO.O=C([O-])CO.O=C([O-])CO.[Na+].[Na+].[Na+]
InChIInChI=1S/68C2H4O3.3Na/c68*3-1-2(4)5;;;/h68*3H,1H2,(H,4,5);;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;3*+1/p-3
InChIKeyVJOIUWYGEHONDL-UHFFFAOYSA-K
MW5237.41 g/mol
LogP-76.69
Rot. Bonds68

About trisodium;tris(2-hydroxyacetate);(2-hydroxyacetic acid)

trisodium;tris(2-hydroxyacetate);(2-hydroxyacetic acid) (PubChem CID 173437096) has the molecular formula C136H269Na3O204 and a molecular weight of 5237.41 g/mol. Its IUPAC name is trisodium;tris(2-hydroxyacetate);(2-hydroxyacetic acid).

Molecular Properties

Compound Nametrisodium;tris(2-hydroxyacetate);(2-hydroxyacetic acid)
PubChem CID173437096
Molecular FormulaC136H269Na3O204
Molecular Weight5237.41 g/mol
Exact Mass5235.04
IUPAC Nametrisodium;tris(2-hydroxyacetate);(2-hydroxyacetic acid)
SMILESO=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C([O-])CO.O=C([O-])CO.O=C([O-])CO.[Na+].[Na+].[Na+]
InChIInChI=1S/68C2H4O3.3Na/c68*3-1-2(4)5;;;/h68*3H,1H2,(H,4,5);;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;3*+1/p-3
InChIKeyVJOIUWYGEHONDL-UHFFFAOYSA-K
XLogP-76.69
TPSA3920.53 Ų
H-Bond Donors133
H-Bond Acceptors139
Rotatable Bonds68
Heavy Atoms343
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005237.41
LogP ≤ 5-76.69
H-Bond Donors ≤ 5133
H-Bond Acceptors ≤ 10139

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Related Compounds

2-hydroxyacetate
CID 5460308
dipotassium bis(2-hydroxyacetate)
CID 140653272
dysprosium(3+);tris(2-hydroxyacetate)
CID 158146925
tris(2-hydroxyacetate);iridium(3+)
CID 158441249
zinc bis(2-hydroxyacetate)
CID 15245444
2-hydroxyacetate;iron(2+)
CID 18504415
tris(2-hydroxyacetate);yttrium(3+)
CID 161004200
azanium;2-hydroxyacetate;titanium
CID 173336650
magnesium;2-hydroxyacetate;chloride
CID 18799087
bis(2-hydroxyacetate);titanium(2+);dihydrate
CID 87109792
bis(2-hydroxyacetic acid);methane
CID 158039555
CID 88684247
CID 88684247

Frequently Asked Questions

What is the IUPAC name of trisodium;tris(2-hydroxyacetate);(2-hydroxyacetic acid)?
The IUPAC name of trisodium;tris(2-hydroxyacetate);(2-hydroxyacetic acid) (CID 173437096) is trisodium;tris(2-hydroxyacetate);(2-hydroxyacetic acid).
What is the SMILES notation for trisodium;tris(2-hydroxyacetate);(2-hydroxyacetic acid)?
The canonical SMILES for trisodium;tris(2-hydroxyacetate);(2-hydroxyacetic acid) is O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C(O)CO.O=C([O-])CO.O=C([O-])CO.O=C([O-])CO.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;tris(2-hydroxyacetate);(2-hydroxyacetic acid)?
The InChIKey is VJOIUWYGEHONDL-UHFFFAOYSA-K. The full InChI is InChI=1S/68C2H4O3.3Na/c68*3-1-2(4)5;;;/h68*3H,1H2,(H,4,5);;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;3*+1/p-3.
What are the key properties of trisodium;tris(2-hydroxyacetate);(2-hydroxyacetic acid)?
trisodium;tris(2-hydroxyacetate);(2-hydroxyacetic acid) has a molecular weight of 5237.41 g/mol, XLogP of -76.69, 68 rotatable bonds, 133 hydrogen bond donors, and 139 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;tris(2-hydroxyacetate);(2-hydroxyacetic acid) is sourced from PubChem (CID 173437096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).