hexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(zirconium(4+))

C40H80O10Zr2 — CID 139134387

IUPAChexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(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)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Zr+4].[Zr+4]
InChIInChI=1S/2C11H20O2.6C3H7O.2Zr/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;6*1-3(2)4;;/h2*7,12H,1-6H3;6*3H,1-2H3;;/q;;6*-1;2*+4/p-2/b2*8-7-;;;;;;;;
InChIKeySBICEMLGHKINQV-XKCYCSOUSA-L
MW903.52 g/mol
LogP2.31
Rot. Bonds2

About hexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(zirconium(4+))

hexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(zirconium(4+)) (PubChem CID 139134387) has the molecular formula C40H80O10Zr2 and a molecular weight of 903.52 g/mol. Its IUPAC name is hexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(zirconium(4+)).

Molecular Properties

Compound Namehexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(zirconium(4+))
PubChem CID139134387
Molecular FormulaC40H80O10Zr2
Molecular Weight903.52 g/mol
Exact Mass900.38
IUPAC Namehexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(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)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Zr+4].[Zr+4]
InChIInChI=1S/2C11H20O2.6C3H7O.2Zr/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;6*1-3(2)4;;/h2*7,12H,1-6H3;6*3H,1-2H3;;/q;;6*-1;2*+4/p-2/b2*8-7-;;;;;;;;
InChIKeySBICEMLGHKINQV-XKCYCSOUSA-L
XLogP2.31
TPSA218.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500903.52
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze hexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(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

tetrakis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);zirconium(4+)
CID 74370500
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
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
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
2,2,6-trimethyl-5-(methylamino)hept-4-en-3-one
CID 3742830
iodanium 2,2-dimethylpropanoate
CID 172810367
propan-2-yl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate
CID 101400932

Frequently Asked Questions

What is the IUPAC name of hexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(zirconium(4+))?
The IUPAC name of hexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(zirconium(4+)) (CID 139134387) is hexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(zirconium(4+)).
What is the SMILES notation for hexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(zirconium(4+))?
The canonical SMILES for hexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(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)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Zr+4].[Zr+4].
What is the InChIKey of hexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(zirconium(4+))?
The InChIKey is SBICEMLGHKINQV-XKCYCSOUSA-L. The full InChI is InChI=1S/2C11H20O2.6C3H7O.2Zr/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;6*1-3(2)4;;/h2*7,12H,1-6H3;6*3H,1-2H3;;/q;;6*-1;2*+4/p-2/b2*8-7-;;;;;;;;.
What are the key properties of hexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(zirconium(4+))?
hexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(zirconium(4+)) has a molecular weight of 903.52 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(zirconium(4+)) is sourced from PubChem (CID 139134387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).