4,5-diethylocta-3,5-diene;zirconium(2+)

C12H20Zr — CID 134963413

IUPAC4,5-diethylocta-3,5-diene;zirconium(2+)
SMILESCC/[C-]=C(CC)/C(=[C-]/CC)CC.[Zr+2]
InChIInChI=1S/C12H20.Zr/c1-5-9-11(7-3)12(8-4)10-6-2;/h5-8H2,1-4H3;/q-2;+2
InChIKeyCLQILOPMASSSMA-UHFFFAOYSA-N
MW255.52 g/mol
LogP4.08
Rot. Bonds5

About 4,5-diethylocta-3,5-diene;zirconium(2+)

4,5-diethylocta-3,5-diene;zirconium(2+) (PubChem CID 134963413) has the molecular formula C12H20Zr and a molecular weight of 255.52 g/mol. Its IUPAC name is 4,5-diethylocta-3,5-diene;zirconium(2+).

Molecular Properties

Compound Name4,5-diethylocta-3,5-diene;zirconium(2+)
PubChem CID134963413
Molecular FormulaC12H20Zr
Molecular Weight255.52 g/mol
Exact Mass254.06
IUPAC Name4,5-diethylocta-3,5-diene;zirconium(2+)
SMILESCC/[C-]=C(CC)/C(=[C-]/CC)CC.[Zr+2]
InChIInChI=1S/C12H20.Zr/c1-5-9-11(7-3)12(8-4)10-6-2;/h5-8H2,1-4H3;/q-2;+2
InChIKeyCLQILOPMASSSMA-UHFFFAOYSA-N
XLogP4.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.52
LogP ≤ 54.08
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
3-Butyl-1-methylcyclopenta-1,3-diene
CID 11094679
2-Heptene, 2,3-dimethyl-
CID 137816
Tetramethylfulvene
CID 144751
2,3,6,7-Tetramethylocta-2,6-diene
CID 13378707
1,2,3,4-Tetramethyl-1,3-cyclohexadiene
CID 14001368
1,2,4-Trimethyl-3-(~2~H_3_)methylcyclopenta-1,3-diene
CID 71309507
1,2,3,4,5-Penta(propan-2-ylidene)cyclopentane
CID 13692565
5-Ethylidene-1,2,3,4-tetramethylcyclopenta-1,3-diene
CID 14172469
Diisopropylidenecyclohexane
CID 57564413
5,6-Dimethyldec-5-ene
CID 76666837
Hexamethylpentalene
CID 101442088

Frequently Asked Questions

What is the IUPAC name of 4,5-diethylocta-3,5-diene;zirconium(2+)?
The IUPAC name of 4,5-diethylocta-3,5-diene;zirconium(2+) (CID 134963413) is 4,5-diethylocta-3,5-diene;zirconium(2+).
What is the SMILES notation for 4,5-diethylocta-3,5-diene;zirconium(2+)?
The canonical SMILES for 4,5-diethylocta-3,5-diene;zirconium(2+) is CC/[C-]=C(CC)/C(=[C-]/CC)CC.[Zr+2].
What is the InChIKey of 4,5-diethylocta-3,5-diene;zirconium(2+)?
The InChIKey is CLQILOPMASSSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20.Zr/c1-5-9-11(7-3)12(8-4)10-6-2;/h5-8H2,1-4H3;/q-2;+2.
What are the key properties of 4,5-diethylocta-3,5-diene;zirconium(2+)?
4,5-diethylocta-3,5-diene;zirconium(2+) has a molecular weight of 255.52 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethylocta-3,5-diene;zirconium(2+) is sourced from PubChem (CID 134963413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).