tetrakis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);zirconium(4+)

C44H76O8Zr — CID 74370500

IUPACtetrakis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);zirconium(4+)
SMILESCC(C)(C)C(=O)C=C([O-])C(C)(C)C.CC(C)(C)C(=O)C=C([O-])C(C)(C)C.CC(C)(C)C(=O)C=C([O-])C(C)(C)C.CC(C)(C)C(=O)C=C([O-])C(C)(C)C.[Zr+4]
InChIInChI=1S/4C11H20O2.Zr/c4*1-10(2,3)8(12)7-9(13)11(4,5)6;/h4*7,12H,1-6H3;/q;;;;+4/p-4
InChIKeyMLSNEJQSDZMDFZ-UHFFFAOYSA-J
MW824.31 g/mol
LogP7.57
Rot. Bonds4

About tetrakis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);zirconium(4+)

tetrakis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);zirconium(4+) (PubChem CID 74370500) has the molecular formula C44H76O8Zr and a molecular weight of 824.31 g/mol. Its IUPAC name is tetrakis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);zirconium(4+).

Molecular Properties

Compound Nametetrakis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);zirconium(4+)
PubChem CID74370500
Molecular FormulaC44H76O8Zr
Molecular Weight824.31 g/mol
Exact Mass822.46
IUPAC Nametetrakis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);zirconium(4+)
SMILESCC(C)(C)C(=O)C=C([O-])C(C)(C)C.CC(C)(C)C(=O)C=C([O-])C(C)(C)C.CC(C)(C)C(=O)C=C([O-])C(C)(C)C.CC(C)(C)C(=O)C=C([O-])C(C)(C)C.[Zr+4]
InChIInChI=1S/4C11H20O2.Zr/c4*1-10(2,3)8(12)7-9(13)11(4,5)6;/h4*7,12H,1-6H3;/q;;;;+4/p-4
InChIKeyMLSNEJQSDZMDFZ-UHFFFAOYSA-J
XLogP7.57
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.31
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tetrakis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);zirconium(4+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

erbium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
CID 134067804
ruthenium(3+);tris(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
CID 57369679
CID 170997453
CID 170997453
cerium;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
CID 171030514
praseodymium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
CID 5489947
hexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(zirconium(4+))
CID 139134387
silver (Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate
CID 56846564
calcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate
CID 138395370
tris(2-[methyl(2-oxidoethyl)amino]ethanolate);tris(propan-2-olate);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);tris(titanium(4+))
CID 139172140
iodanium 2,2-dimethylpropanoate
CID 172810367
bis(cobalt(3+));tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)
CID 170922988
chromium;tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)
CID 5148179

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);zirconium(4+)?
The IUPAC name of tetrakis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);zirconium(4+) (CID 74370500) is tetrakis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);zirconium(4+).
What is the SMILES notation for tetrakis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);zirconium(4+)?
The canonical SMILES for tetrakis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);zirconium(4+) is CC(C)(C)C(=O)C=C([O-])C(C)(C)C.CC(C)(C)C(=O)C=C([O-])C(C)(C)C.CC(C)(C)C(=O)C=C([O-])C(C)(C)C.CC(C)(C)C(=O)C=C([O-])C(C)(C)C.[Zr+4].
What is the InChIKey of tetrakis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);zirconium(4+)?
The InChIKey is MLSNEJQSDZMDFZ-UHFFFAOYSA-J. The full InChI is InChI=1S/4C11H20O2.Zr/c4*1-10(2,3)8(12)7-9(13)11(4,5)6;/h4*7,12H,1-6H3;/q;;;;+4/p-4.
What are the key properties of tetrakis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);zirconium(4+)?
tetrakis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);zirconium(4+) has a molecular weight of 824.31 g/mol, XLogP of 7.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);zirconium(4+) is sourced from PubChem (CID 74370500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).