3,4-dimethylhexa-2,4-diene;zirconium(2+)

C8H12Zr — CID 135043844

IUPAC3,4-dimethylhexa-2,4-diene;zirconium(2+)
SMILESC/[C-]=C(C)/C(C)=[C-]/C.[Zr+2]
InChIInChI=1S/C8H12.Zr/c1-5-7(3)8(4)6-2;/h1-4H3;/q-2;+2
InChIKeyZHBHEZCSLJVRKD-UHFFFAOYSA-N
MW199.41 g/mol
LogP2.52
Rot. Bonds1

About 3,4-dimethylhexa-2,4-diene;zirconium(2+)

3,4-dimethylhexa-2,4-diene;zirconium(2+) (PubChem CID 135043844) has the molecular formula C8H12Zr and a molecular weight of 199.41 g/mol. Its IUPAC name is 3,4-dimethylhexa-2,4-diene;zirconium(2+).

Molecular Properties

Compound Name3,4-dimethylhexa-2,4-diene;zirconium(2+)
PubChem CID135043844
Molecular FormulaC8H12Zr
Molecular Weight199.41 g/mol
Exact Mass198.00
IUPAC Name3,4-dimethylhexa-2,4-diene;zirconium(2+)
SMILESC/[C-]=C(C)/C(C)=[C-]/C.[Zr+2]
InChIInChI=1S/C8H12.Zr/c1-5-7(3)8(4)6-2;/h1-4H3;/q-2;+2
InChIKeyZHBHEZCSLJVRKD-UHFFFAOYSA-N
XLogP2.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.41
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4-Tetramethylcyclopentadiene
CID 138163
2,3,4,5-Tetramethylhexa-2,4-diene
CID 635468
1,2,3,4-Tetramethyl-1,3-cyclobutadiene
CID 189856
1,2,4-Trimethyl-3-(~2~H_3_)methylcyclopenta-1,3-diene
CID 71309507
1,2,3,4,5-Pentamethylborole
CID 134862348
Tetramethyl-germole
CID 6397636
1,1,2,3,4,5-Hexamethylgermole
CID 85607674
4,5-Diethylocta-3,5-diene;zirconium(2+)
CID 134963413
1,1,2,3,4,5-Hexamethylstannole
CID 135048636
CID 15771517
CID 15771517
CID 15771519
CID 15771519
Lithium 1,2,3-trimethylcyclopenta-1,3-diene
CID 18347737

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylhexa-2,4-diene;zirconium(2+)?
The IUPAC name of 3,4-dimethylhexa-2,4-diene;zirconium(2+) (CID 135043844) is 3,4-dimethylhexa-2,4-diene;zirconium(2+).
What is the SMILES notation for 3,4-dimethylhexa-2,4-diene;zirconium(2+)?
The canonical SMILES for 3,4-dimethylhexa-2,4-diene;zirconium(2+) is C/[C-]=C(C)/C(C)=[C-]/C.[Zr+2].
What is the InChIKey of 3,4-dimethylhexa-2,4-diene;zirconium(2+)?
The InChIKey is ZHBHEZCSLJVRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12.Zr/c1-5-7(3)8(4)6-2;/h1-4H3;/q-2;+2.
What are the key properties of 3,4-dimethylhexa-2,4-diene;zirconium(2+)?
3,4-dimethylhexa-2,4-diene;zirconium(2+) has a molecular weight of 199.41 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylhexa-2,4-diene;zirconium(2+) is sourced from PubChem (CID 135043844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).