ethanolate;bis(5-ethylcyclopenta-1,3-diene);zirconium(4+)

C18H28O2Zr — CID 158296157

IUPACethanolate;bis(5-ethylcyclopenta-1,3-diene);zirconium(4+)
SMILESCC[O-].CC[O-].CC[c-]1cccc1.CC[c-]1cccc1.[Zr+4]
InChIInChI=1S/2C7H9.2C2H5O.Zr/c2*1-2-7-5-3-4-6-7;2*1-2-3;/h2*3-6H,2H2,1H3;2*2H2,1H3;/q4*-1;+4
InChIKeyGLXWRSQJJJJFOA-UHFFFAOYSA-N
MW367.64 g/mol
LogP2.67
Rot. Bonds2

About ethanolate;bis(5-ethylcyclopenta-1,3-diene);zirconium(4+)

ethanolate;bis(5-ethylcyclopenta-1,3-diene);zirconium(4+) (PubChem CID 158296157) has the molecular formula C18H28O2Zr and a molecular weight of 367.64 g/mol. Its IUPAC name is ethanolate;bis(5-ethylcyclopenta-1,3-diene);zirconium(4+).

Molecular Properties

Compound Nameethanolate;bis(5-ethylcyclopenta-1,3-diene);zirconium(4+)
PubChem CID158296157
Molecular FormulaC18H28O2Zr
Molecular Weight367.64 g/mol
Exact Mass366.11
IUPAC Nameethanolate;bis(5-ethylcyclopenta-1,3-diene);zirconium(4+)
SMILESCC[O-].CC[O-].CC[c-]1cccc1.CC[c-]1cccc1.[Zr+4]
InChIInChI=1S/2C7H9.2C2H5O.Zr/c2*1-2-7-5-3-4-6-7;2*1-2-3;/h2*3-6H,2H2,1H3;2*2H2,1H3;/q4*-1;+4
InChIKeyGLXWRSQJJJJFOA-UHFFFAOYSA-N
XLogP2.67
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.64
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethanolate;bis(5-ethylcyclopenta-1,3-diene);zirconium(4+)?
The IUPAC name of ethanolate;bis(5-ethylcyclopenta-1,3-diene);zirconium(4+) (CID 158296157) is ethanolate;bis(5-ethylcyclopenta-1,3-diene);zirconium(4+).
What is the SMILES notation for ethanolate;bis(5-ethylcyclopenta-1,3-diene);zirconium(4+)?
The canonical SMILES for ethanolate;bis(5-ethylcyclopenta-1,3-diene);zirconium(4+) is CC[O-].CC[O-].CC[c-]1cccc1.CC[c-]1cccc1.[Zr+4].
What is the InChIKey of ethanolate;bis(5-ethylcyclopenta-1,3-diene);zirconium(4+)?
The InChIKey is GLXWRSQJJJJFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H9.2C2H5O.Zr/c2*1-2-7-5-3-4-6-7;2*1-2-3;/h2*3-6H,2H2,1H3;2*2H2,1H3;/q4*-1;+4.
What are the key properties of ethanolate;bis(5-ethylcyclopenta-1,3-diene);zirconium(4+)?
ethanolate;bis(5-ethylcyclopenta-1,3-diene);zirconium(4+) has a molecular weight of 367.64 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanolate;bis(5-ethylcyclopenta-1,3-diene);zirconium(4+) is sourced from PubChem (CID 158296157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).