cyclopenta-1,3-diene;tris(2,2-dimethylpropanoate);zirconium(4+)

C20H32O6Zr — CID 159648131

IUPACcyclopenta-1,3-diene;tris(2,2-dimethylpropanoate);zirconium(4+)
SMILESCC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].[Zr+4].c1cc[cH-]c1
InChIInChI=1S/3C5H10O2.C5H5.Zr/c3*1-5(2,3)4(6)7;1-2-4-5-3-1;/h3*1-3H3,(H,6,7);1-5H;/q;;;-1;+4/p-3
InChIKeyMRFFHDUTAPFBIW-UHFFFAOYSA-K
MW459.69 g/mol
LogP0.75
Rot. Bonds

About cyclopenta-1,3-diene;tris(2,2-dimethylpropanoate);zirconium(4+)

cyclopenta-1,3-diene;tris(2,2-dimethylpropanoate);zirconium(4+) (PubChem CID 159648131) has the molecular formula C20H32O6Zr and a molecular weight of 459.69 g/mol. Its IUPAC name is cyclopenta-1,3-diene;tris(2,2-dimethylpropanoate);zirconium(4+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;tris(2,2-dimethylpropanoate);zirconium(4+)
PubChem CID159648131
Molecular FormulaC20H32O6Zr
Molecular Weight459.69 g/mol
Exact Mass458.12
IUPAC Namecyclopenta-1,3-diene;tris(2,2-dimethylpropanoate);zirconium(4+)
SMILESCC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].[Zr+4].c1cc[cH-]c1
InChIInChI=1S/3C5H10O2.C5H5.Zr/c3*1-5(2,3)4(6)7;1-2-4-5-3-1;/h3*1-3H3,(H,6,7);1-5H;/q;;;-1;+4/p-3
InChIKeyMRFFHDUTAPFBIW-UHFFFAOYSA-K
XLogP0.75
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.69
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

iodanium 2,2-dimethylpropanoate
CID 172810367
potassium 2,2-dimethylpropanoate
CID 23662159
2,2-dimethylpropanoate;palladium
CID 146681285
barium(2+);bis(2,2-dimethylpropanoate)
CID 15120173
tris(2,2-dimethylpropanoate);methyltin(3+)
CID 160806145
(2,2-dimethylpropanoate);docosakis(iron(3+));dodecakis(oxygen(2-));dodecahydroxide
CID 139166121
carbanide;bis(cyclopenta-1,3-diene);zirconium(4+)
CID 72747194
tetrakis(cyclopenta-1,3-diene);zirconium;zirconium(4+)
CID 161107864
cyclopenta-1,3-diene;bis(2-methanidyl-2-methylpropane);zirconium(3+)
CID 158830131
cyclopenta-1,3-diene;tris(dimethylazanide);zirconium(4+)
CID 75124254
lithium;zinc;tris(2,2-dimethylpropanoate);pyridine
CID 139143810
bis(cyclopenta-1,3-diene);zirconium(4+);dichloride;hydrate
CID 172805895

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;tris(2,2-dimethylpropanoate);zirconium(4+)?
The IUPAC name of cyclopenta-1,3-diene;tris(2,2-dimethylpropanoate);zirconium(4+) (CID 159648131) is cyclopenta-1,3-diene;tris(2,2-dimethylpropanoate);zirconium(4+).
What is the SMILES notation for cyclopenta-1,3-diene;tris(2,2-dimethylpropanoate);zirconium(4+)?
The canonical SMILES for cyclopenta-1,3-diene;tris(2,2-dimethylpropanoate);zirconium(4+) is CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].[Zr+4].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;tris(2,2-dimethylpropanoate);zirconium(4+)?
The InChIKey is MRFFHDUTAPFBIW-UHFFFAOYSA-K. The full InChI is InChI=1S/3C5H10O2.C5H5.Zr/c3*1-5(2,3)4(6)7;1-2-4-5-3-1;/h3*1-3H3,(H,6,7);1-5H;/q;;;-1;+4/p-3.
What are the key properties of cyclopenta-1,3-diene;tris(2,2-dimethylpropanoate);zirconium(4+)?
cyclopenta-1,3-diene;tris(2,2-dimethylpropanoate);zirconium(4+) has a molecular weight of 459.69 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;tris(2,2-dimethylpropanoate);zirconium(4+) is sourced from PubChem (CID 159648131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).