5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;tris(propan-2-ol);zirconium

C19H39O3Zr- — CID 150664645

IUPAC5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;tris(propan-2-ol);zirconium
SMILESCC(C)(C)C[c-]1cccc1.CC(C)O.CC(C)O.CC(C)O.[Zr]
InChIInChI=1S/C10H15.3C3H8O.Zr/c1-10(2,3)8-9-6-4-5-7-9;3*1-3(2)4;/h4-7H,8H2,1-3H3;3*3-4H,1-2H3;/q-1;;;;
InChIKeyTUMPIULSOPQHQV-UHFFFAOYSA-N
MW406.74 g/mol
LogP4.15
Rot. Bonds1

About 5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;tris(propan-2-ol);zirconium

5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;tris(propan-2-ol);zirconium (PubChem CID 150664645) has the molecular formula C19H39O3Zr- and a molecular weight of 406.74 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;tris(propan-2-ol);zirconium.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;tris(propan-2-ol);zirconium
PubChem CID150664645
Molecular FormulaC19H39O3Zr-
Molecular Weight406.74 g/mol
Exact Mass405.20
IUPAC Name5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;tris(propan-2-ol);zirconium
SMILESCC(C)(C)C[c-]1cccc1.CC(C)O.CC(C)O.CC(C)O.[Zr]
InChIInChI=1S/C10H15.3C3H8O.Zr/c1-10(2,3)8-9-6-4-5-7-9;3*1-3(2)4;/h4-7H,8H2,1-3H3;3*3-4H,1-2H3;/q-1;;;;
InChIKeyTUMPIULSOPQHQV-UHFFFAOYSA-N
XLogP4.15
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.74
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;tris(propan-2-ol);zirconium?
The IUPAC name of 5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;tris(propan-2-ol);zirconium (CID 150664645) is 5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;tris(propan-2-ol);zirconium.
What is the SMILES notation for 5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;tris(propan-2-ol);zirconium?
The canonical SMILES for 5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;tris(propan-2-ol);zirconium is CC(C)(C)C[c-]1cccc1.CC(C)O.CC(C)O.CC(C)O.[Zr].
What is the InChIKey of 5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;tris(propan-2-ol);zirconium?
The InChIKey is TUMPIULSOPQHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15.3C3H8O.Zr/c1-10(2,3)8-9-6-4-5-7-9;3*1-3(2)4;/h4-7H,8H2,1-3H3;3*3-4H,1-2H3;/q-1;;;;.
What are the key properties of 5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;tris(propan-2-ol);zirconium?
5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;tris(propan-2-ol);zirconium has a molecular weight of 406.74 g/mol, XLogP of 4.15, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;tris(propan-2-ol);zirconium is sourced from PubChem (CID 150664645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).