bis(2-cyclopenta-1,4-dien-1-yloxyethanol);zirconium(4+);dichloride

C14H18Cl2O4Zr — CID 87994120

IUPACbis(2-cyclopenta-1,4-dien-1-yloxyethanol);zirconium(4+);dichloride
SMILESOCCOC1=[C-]CC=C1.OCCOC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C7H9O2.2ClH.Zr/c2*8-5-6-9-7-3-1-2-4-7;;;/h2*1,3,8H,2,5-6H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyAJOQXGJYIPYARJ-UHFFFAOYSA-L
MW412.42 g/mol
LogP-4.71
Rot. Bonds6

About bis(2-cyclopenta-1,4-dien-1-yloxyethanol);zirconium(4+);dichloride

bis(2-cyclopenta-1,4-dien-1-yloxyethanol);zirconium(4+);dichloride (PubChem CID 87994120) has the molecular formula C14H18Cl2O4Zr and a molecular weight of 412.42 g/mol. Its IUPAC name is bis(2-cyclopenta-1,4-dien-1-yloxyethanol);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(2-cyclopenta-1,4-dien-1-yloxyethanol);zirconium(4+);dichloride
PubChem CID87994120
Molecular FormulaC14H18Cl2O4Zr
Molecular Weight412.42 g/mol
Exact Mass409.96
IUPAC Namebis(2-cyclopenta-1,4-dien-1-yloxyethanol);zirconium(4+);dichloride
SMILESOCCOC1=[C-]CC=C1.OCCOC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C7H9O2.2ClH.Zr/c2*8-5-6-9-7-3-1-2-4-7;;;/h2*1,3,8H,2,5-6H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyAJOQXGJYIPYARJ-UHFFFAOYSA-L
XLogP-4.71
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 5-4.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 87993438
CID 87993438
CID 87993439
CID 87993439
CID 87993441
CID 87993441
CID 87993629
CID 87993629
CID 87993630
CID 87993630
CID 87994121
CID 87994121
CID 87994160
CID 87994160
CID 87994162
CID 87994162
CID 87994177
CID 87994177
CID 87994178
CID 87994178
CID 87994696
CID 87994696
CID 87994697
CID 87994697

Frequently Asked Questions

What is the IUPAC name of bis(2-cyclopenta-1,4-dien-1-yloxyethanol);zirconium(4+);dichloride?
The IUPAC name of bis(2-cyclopenta-1,4-dien-1-yloxyethanol);zirconium(4+);dichloride (CID 87994120) is bis(2-cyclopenta-1,4-dien-1-yloxyethanol);zirconium(4+);dichloride.
What is the SMILES notation for bis(2-cyclopenta-1,4-dien-1-yloxyethanol);zirconium(4+);dichloride?
The canonical SMILES for bis(2-cyclopenta-1,4-dien-1-yloxyethanol);zirconium(4+);dichloride is OCCOC1=[C-]CC=C1.OCCOC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(2-cyclopenta-1,4-dien-1-yloxyethanol);zirconium(4+);dichloride?
The InChIKey is AJOQXGJYIPYARJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H9O2.2ClH.Zr/c2*8-5-6-9-7-3-1-2-4-7;;;/h2*1,3,8H,2,5-6H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-cyclopenta-1,4-dien-1-yloxyethanol);zirconium(4+);dichloride?
bis(2-cyclopenta-1,4-dien-1-yloxyethanol);zirconium(4+);dichloride has a molecular weight of 412.42 g/mol, XLogP of -4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyclopenta-1,4-dien-1-yloxyethanol);zirconium(4+);dichloride is sourced from PubChem (CID 87994120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).