cyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+)

C23H38O3Zr — CID 19693619

About cyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+)

cyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+) (PubChem CID 19693619) has the molecular formula C23H38O3Zr and a molecular weight of 453.78 g/mol. Its IUPAC name is cyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+).

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+)
• PubChem CID: 19693619
• Molecular Formula: C23H38O3Zr
• Molecular Weight: 453.78 g/mol
• Exact Mass: 452.19
• IUPAC Name: cyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+)
• SMILES: C=CCC(C)(C)[O-].C=CCC(C)(C)[O-].C=CCC(C)(C)[O-].[C-]1=CC=CC1.[Zr+4]
• InChI: InChI=1S/3C6H11O.C5H5.Zr/c3*1-4-5-6(2,3)7;1-2-4-5-3-1;/h3*4H,1,5H2,2-3H3;1-3H,4H2;/q4*-1;+4
• InChIKey: FXHVJMCOYNLVLA-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 69.18 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.78
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+)?

The IUPAC name of cyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+) (CID 19693619) is cyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+).

What is the SMILES notation for cyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+)?

The canonical SMILES for cyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+) is C=CCC(C)(C)[O-].C=CCC(C)(C)[O-].C=CCC(C)(C)[O-].[C-]1=CC=CC1.[Zr+4].

What is the InChIKey of cyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+)?

The InChIKey is FXHVJMCOYNLVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H11O.C5H5.Zr/c3*1-4-5-6(2,3)7;1-2-4-5-3-1;/h3*4H,1,5H2,2-3H3;1-3H,4H2;/q4*-1;+4.

What are the key properties of cyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+)?

cyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+) has a molecular weight of 453.78 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+) is sourced from PubChem (CID 19693619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).