tetrakis(2-(carboxylatomethoxy)acetate);tetrakis(2-oxoacetate);zirconium;tris(zirconium(4+))

C24H16O32Zr7-4 — CID 173204287

IUPACtetrakis(2-(carboxylatomethoxy)acetate);tetrakis(2-oxoacetate);zirconium;tris(zirconium(4+))
SMILESO=C([O-])COCC(=O)[O-].O=C([O-])COCC(=O)[O-].O=C([O-])COCC(=O)[O-].O=C([O-])COCC(=O)[O-].O=[C-]C(=O)[O-].O=[C-]C(=O)[O-].O=[C-]C(=O)[O-].O=[C-]C(=O)[O-].[Zr+4].[Zr+4].[Zr+4].[Zr].[Zr].[Zr].[Zr]
InChIInChI=1S/4C4H6O5.4C2HO3.7Zr/c4*5-3(6)1-9-2-4(7)8;4*3-1-2(4)5;;;;;;;/h4*1-2H2,(H,5,6)(H,7,8);4*(H,4,5);;;;;;;/q;;;;4*-1;;;;;3*+4/p-12
InChIKeyQIIHZWADACJKBR-UHFFFAOYSA-B
MW1454.93 g/mol
LogP-22.62
Rot. Bonds20

About tetrakis(2-(carboxylatomethoxy)acetate);tetrakis(2-oxoacetate);zirconium;tris(zirconium(4+))

tetrakis(2-(carboxylatomethoxy)acetate);tetrakis(2-oxoacetate);zirconium;tris(zirconium(4+)) (PubChem CID 173204287) has the molecular formula C24H16O32Zr7-4 and a molecular weight of 1454.93 g/mol. Its IUPAC name is tetrakis(2-(carboxylatomethoxy)acetate);tetrakis(2-oxoacetate);zirconium;tris(zirconium(4+)).

Molecular Properties

Compound Nametetrakis(2-(carboxylatomethoxy)acetate);tetrakis(2-oxoacetate);zirconium;tris(zirconium(4+))
PubChem CID173204287
Molecular FormulaC24H16O32Zr7-4
Molecular Weight1454.93 g/mol
Exact Mass1445.30
IUPAC Nametetrakis(2-(carboxylatomethoxy)acetate);tetrakis(2-oxoacetate);zirconium;tris(zirconium(4+))
SMILESO=C([O-])COCC(=O)[O-].O=C([O-])COCC(=O)[O-].O=C([O-])COCC(=O)[O-].O=C([O-])COCC(=O)[O-].O=[C-]C(=O)[O-].O=[C-]C(=O)[O-].O=[C-]C(=O)[O-].O=[C-]C(=O)[O-].[Zr+4].[Zr+4].[Zr+4].[Zr].[Zr].[Zr].[Zr]
InChIInChI=1S/4C4H6O5.4C2HO3.7Zr/c4*5-3(6)1-9-2-4(7)8;4*3-1-2(4)5;;;;;;;/h4*1-2H2,(H,5,6)(H,7,8);4*(H,4,5);;;;;;;/q;;;;4*-1;;;;;3*+4/p-12
InChIKeyQIIHZWADACJKBR-UHFFFAOYSA-B
XLogP-22.62
TPSA586.76 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001454.93
LogP ≤ 5-22.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

magnesium 2-(carboxylatomethoxy)acetate
CID 158181125
carbon monoxide;2-(carboxylatomethoxy)acetate;ruthenium(2+)
CID 10448493
dioxouranium(2+);bis(2-ethoxyacetate)
CID 19374008
cadmium(2+);bis(2-ethoxyacetate)
CID 87930337
2-(2-hydroxyethoxy)acetate
CID 22628635
2-prop-2-enoxyacetate
CID 19028340
2-methanidyloxyacetate;methanolate
CID 90717089
sodium 2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 165437635
2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetate
CID 23086951
disodium bis(2-sulfooxyacetate)
CID 173459590
potassium 2-aminooxyacetate
CID 167313621
barium(2+);bis(2-methoxyacetate)
CID 88657250

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(carboxylatomethoxy)acetate);tetrakis(2-oxoacetate);zirconium;tris(zirconium(4+))?
The IUPAC name of tetrakis(2-(carboxylatomethoxy)acetate);tetrakis(2-oxoacetate);zirconium;tris(zirconium(4+)) (CID 173204287) is tetrakis(2-(carboxylatomethoxy)acetate);tetrakis(2-oxoacetate);zirconium;tris(zirconium(4+)).
What is the SMILES notation for tetrakis(2-(carboxylatomethoxy)acetate);tetrakis(2-oxoacetate);zirconium;tris(zirconium(4+))?
The canonical SMILES for tetrakis(2-(carboxylatomethoxy)acetate);tetrakis(2-oxoacetate);zirconium;tris(zirconium(4+)) is O=C([O-])COCC(=O)[O-].O=C([O-])COCC(=O)[O-].O=C([O-])COCC(=O)[O-].O=C([O-])COCC(=O)[O-].O=[C-]C(=O)[O-].O=[C-]C(=O)[O-].O=[C-]C(=O)[O-].O=[C-]C(=O)[O-].[Zr+4].[Zr+4].[Zr+4].[Zr].[Zr].[Zr].[Zr].
What is the InChIKey of tetrakis(2-(carboxylatomethoxy)acetate);tetrakis(2-oxoacetate);zirconium;tris(zirconium(4+))?
The InChIKey is QIIHZWADACJKBR-UHFFFAOYSA-B. The full InChI is InChI=1S/4C4H6O5.4C2HO3.7Zr/c4*5-3(6)1-9-2-4(7)8;4*3-1-2(4)5;;;;;;;/h4*1-2H2,(H,5,6)(H,7,8);4*(H,4,5);;;;;;;/q;;;;4*-1;;;;;3*+4/p-12.
What are the key properties of tetrakis(2-(carboxylatomethoxy)acetate);tetrakis(2-oxoacetate);zirconium;tris(zirconium(4+))?
tetrakis(2-(carboxylatomethoxy)acetate);tetrakis(2-oxoacetate);zirconium;tris(zirconium(4+)) has a molecular weight of 1454.93 g/mol, XLogP of -22.62, 20 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(carboxylatomethoxy)acetate);tetrakis(2-oxoacetate);zirconium;tris(zirconium(4+)) is sourced from PubChem (CID 173204287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).