2-(3-ethylhexan-3-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride

C13H21Cl2Zr — CID 175553803

IUPAC2-(3-ethylhexan-3-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride
SMILESCCCC(CC)(CC)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C13H21.2ClH.Zr/c1-4-11-13(5-2,6-3)12-9-7-8-10-12;;;/h7,9H,4-6,8,11H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyCJVFLXVVSBYRGO-UHFFFAOYSA-L
MW339.44 g/mol
LogP-1.71
Rot. Bonds5

About 2-(3-ethylhexan-3-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride

2-(3-ethylhexan-3-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride (PubChem CID 175553803) has the molecular formula C13H21Cl2Zr and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-(3-ethylhexan-3-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride.

Molecular Properties

Compound Name2-(3-ethylhexan-3-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride
PubChem CID175553803
Molecular FormulaC13H21Cl2Zr
Molecular Weight339.44 g/mol
Exact Mass337.01
IUPAC Name2-(3-ethylhexan-3-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride
SMILESCCCC(CC)(CC)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C13H21.2ClH.Zr/c1-4-11-13(5-2,6-3)12-9-7-8-10-12;;;/h7,9H,4-6,8,11H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyCJVFLXVVSBYRGO-UHFFFAOYSA-L
XLogP-1.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 5-1.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylhexan-3-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride?
The IUPAC name of 2-(3-ethylhexan-3-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride (CID 175553803) is 2-(3-ethylhexan-3-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride.
What is the SMILES notation for 2-(3-ethylhexan-3-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride?
The canonical SMILES for 2-(3-ethylhexan-3-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride is CCCC(CC)(CC)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 2-(3-ethylhexan-3-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride?
The InChIKey is CJVFLXVVSBYRGO-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H21.2ClH.Zr/c1-4-11-13(5-2,6-3)12-9-7-8-10-12;;;/h7,9H,4-6,8,11H2,1-3H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2-(3-ethylhexan-3-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride?
2-(3-ethylhexan-3-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride has a molecular weight of 339.44 g/mol, XLogP of -1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylhexan-3-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride is sourced from PubChem (CID 175553803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).