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

C24H40O3Zr — CID 19693629

IUPAC2-methylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+)
SMILESC=CCC(C)(C)[O-].C=CCC(C)(C)[O-].C=CCC(C)(C)[O-].CC1=[C-]CC=C1.[Zr+4]
InChIInChI=1S/3C6H11O.C6H7.Zr/c3*1-4-5-6(2,3)7;1-6-4-2-3-5-6;/h3*4H,1,5H2,2-3H3;2,4H,3H2,1H3;/q4*-1;+4
InChIKeyXGHVURUKJKYNMU-UHFFFAOYSA-N
MW467.81 g/mol
LogP3.80
Rot. Bonds6

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

2-methylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+) (PubChem CID 19693629) has the molecular formula C24H40O3Zr and a molecular weight of 467.81 g/mol. Its IUPAC name is 2-methylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+).

Molecular Properties

Compound Name2-methylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+)
PubChem CID19693629
Molecular FormulaC24H40O3Zr
Molecular Weight467.81 g/mol
Exact Mass466.20
IUPAC Name2-methylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+)
SMILESC=CCC(C)(C)[O-].C=CCC(C)(C)[O-].C=CCC(C)(C)[O-].CC1=[C-]CC=C1.[Zr+4]
InChIInChI=1S/3C6H11O.C6H7.Zr/c3*1-4-5-6(2,3)7;1-6-4-2-3-5-6;/h3*4H,1,5H2,2-3H3;2,4H,3H2,1H3;/q4*-1;+4
InChIKeyXGHVURUKJKYNMU-UHFFFAOYSA-N
XLogP3.80
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.81
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+)?
The IUPAC name of 2-methylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+) (CID 19693629) is 2-methylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+).
What is the SMILES notation for 2-methylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+)?
The canonical SMILES for 2-methylcyclopenta-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-].CC1=[C-]CC=C1.[Zr+4].
What is the InChIKey of 2-methylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+)?
The InChIKey is XGHVURUKJKYNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H11O.C6H7.Zr/c3*1-4-5-6(2,3)7;1-6-4-2-3-5-6;/h3*4H,1,5H2,2-3H3;2,4H,3H2,1H3;/q4*-1;+4.
What are the key properties of 2-methylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+)?
2-methylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+) has a molecular weight of 467.81 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);zirconium(4+) is sourced from PubChem (CID 19693629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).