tetrakis(3-methylbutanoate);zirconium(4+)

C20H36O8Zr — CID 158092417

IUPACtetrakis(3-methylbutanoate);zirconium(4+)
SMILESCC(C)CC(=O)[O-].CC(C)CC(=O)[O-].CC(C)CC(=O)[O-].CC(C)CC(=O)[O-].[Zr+4]
InChIInChI=1S/4C5H10O2.Zr/c4*1-4(2)3-5(6)7;/h4*4H,3H2,1-2H3,(H,6,7);/q;;;;+4/p-4
InChIKeyFOGPZCJQKXJHPY-UHFFFAOYSA-J
MW495.72 g/mol
LogP-0.87
Rot. Bonds8

About tetrakis(3-methylbutanoate);zirconium(4+)

tetrakis(3-methylbutanoate);zirconium(4+) (PubChem CID 158092417) has the molecular formula C20H36O8Zr and a molecular weight of 495.72 g/mol. Its IUPAC name is tetrakis(3-methylbutanoate);zirconium(4+).

Molecular Properties

Compound Nametetrakis(3-methylbutanoate);zirconium(4+)
PubChem CID158092417
Molecular FormulaC20H36O8Zr
Molecular Weight495.72 g/mol
Exact Mass494.15
IUPAC Nametetrakis(3-methylbutanoate);zirconium(4+)
SMILESCC(C)CC(=O)[O-].CC(C)CC(=O)[O-].CC(C)CC(=O)[O-].CC(C)CC(=O)[O-].[Zr+4]
InChIInChI=1S/4C5H10O2.Zr/c4*1-4(2)3-5(6)7;/h4*4H,3H2,1-2H3,(H,6,7);/q;;;;+4/p-4
InChIKeyFOGPZCJQKXJHPY-UHFFFAOYSA-J
XLogP-0.87
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.72
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 44145001
Tetrakis(2-methylpropanoate);zirconium(4+)
CID 139595005
CID 18974613
CID 18974613
Tris(2-ethylbutanoate);neodymium(3+)
CID 21259904
Tris(2-ethylbutanoate);lanthanum(3+)
CID 21259907
Cerium(4+);tetrakis(2-ethylbutanoate)
CID 21802395
Butanoate;zirconium(4+)
CID 22340644
Bis(2-ethylbutanoyloxy)stibanyl 2-ethylbutanoate
CID 22755408
Cerium(4+);tetrakis(2,2-dimethylbutanoate)
CID 23191675
Cerium(4+);tetrakis(2-methylbutanoate)
CID 23191683
Aluminum tris(2-ethylbutanoate)
CID 23498364

Frequently Asked Questions

What is the IUPAC name of tetrakis(3-methylbutanoate);zirconium(4+)?
The IUPAC name of tetrakis(3-methylbutanoate);zirconium(4+) (CID 158092417) is tetrakis(3-methylbutanoate);zirconium(4+).
What is the SMILES notation for tetrakis(3-methylbutanoate);zirconium(4+)?
The canonical SMILES for tetrakis(3-methylbutanoate);zirconium(4+) is CC(C)CC(=O)[O-].CC(C)CC(=O)[O-].CC(C)CC(=O)[O-].CC(C)CC(=O)[O-].[Zr+4].
What is the InChIKey of tetrakis(3-methylbutanoate);zirconium(4+)?
The InChIKey is FOGPZCJQKXJHPY-UHFFFAOYSA-J. The full InChI is InChI=1S/4C5H10O2.Zr/c4*1-4(2)3-5(6)7;/h4*4H,3H2,1-2H3,(H,6,7);/q;;;;+4/p-4.
What are the key properties of tetrakis(3-methylbutanoate);zirconium(4+)?
tetrakis(3-methylbutanoate);zirconium(4+) has a molecular weight of 495.72 g/mol, XLogP of -0.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3-methylbutanoate);zirconium(4+) is sourced from PubChem (CID 158092417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).