bis(5-ethoxycyclopenta-1,4-dien-1-ol);zirconium(2+);dihydrochloride

C14H20Cl2O4Zr — CID 87994121

IUPACbis(5-ethoxycyclopenta-1,4-dien-1-ol);zirconium(2+);dihydrochloride
SMILESCCOC1=CC[C-]=C1O.CCOC1=CC[C-]=C1O.Cl.Cl.[Zr+2]
InChIInChI=1S/2C7H9O2.2ClH.Zr/c2*1-2-9-7-5-3-4-6(7)8;;;/h2*5,8H,2-3H2,1H3;2*1H;/q2*-1;;;+2
InChIKeyGJAXBOOWFBUUOU-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.95
Rot. Bonds4

About bis(5-ethoxycyclopenta-1,4-dien-1-ol);zirconium(2+);dihydrochloride

bis(5-ethoxycyclopenta-1,4-dien-1-ol);zirconium(2+);dihydrochloride (PubChem CID 87994121) has the molecular formula C14H20Cl2O4Zr and a molecular weight of 414.44 g/mol. Its IUPAC name is bis(5-ethoxycyclopenta-1,4-dien-1-ol);zirconium(2+);dihydrochloride.

Molecular Properties

Compound Namebis(5-ethoxycyclopenta-1,4-dien-1-ol);zirconium(2+);dihydrochloride
PubChem CID87994121
Molecular FormulaC14H20Cl2O4Zr
Molecular Weight414.44 g/mol
Exact Mass411.98
IUPAC Namebis(5-ethoxycyclopenta-1,4-dien-1-ol);zirconium(2+);dihydrochloride
SMILESCCOC1=CC[C-]=C1O.CCOC1=CC[C-]=C1O.Cl.Cl.[Zr+2]
InChIInChI=1S/2C7H9O2.2ClH.Zr/c2*1-2-9-7-5-3-4-6(7)8;;;/h2*5,8H,2-3H2,1H3;2*1H;/q2*-1;;;+2
InChIKeyGJAXBOOWFBUUOU-UHFFFAOYSA-N
XLogP3.95
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.95
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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Frequently Asked Questions

What is the IUPAC name of bis(5-ethoxycyclopenta-1,4-dien-1-ol);zirconium(2+);dihydrochloride?
The IUPAC name of bis(5-ethoxycyclopenta-1,4-dien-1-ol);zirconium(2+);dihydrochloride (CID 87994121) is bis(5-ethoxycyclopenta-1,4-dien-1-ol);zirconium(2+);dihydrochloride.
What is the SMILES notation for bis(5-ethoxycyclopenta-1,4-dien-1-ol);zirconium(2+);dihydrochloride?
The canonical SMILES for bis(5-ethoxycyclopenta-1,4-dien-1-ol);zirconium(2+);dihydrochloride is CCOC1=CC[C-]=C1O.CCOC1=CC[C-]=C1O.Cl.Cl.[Zr+2].
What is the InChIKey of bis(5-ethoxycyclopenta-1,4-dien-1-ol);zirconium(2+);dihydrochloride?
The InChIKey is GJAXBOOWFBUUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H9O2.2ClH.Zr/c2*1-2-9-7-5-3-4-6(7)8;;;/h2*5,8H,2-3H2,1H3;2*1H;/q2*-1;;;+2.
What are the key properties of bis(5-ethoxycyclopenta-1,4-dien-1-ol);zirconium(2+);dihydrochloride?
bis(5-ethoxycyclopenta-1,4-dien-1-ol);zirconium(2+);dihydrochloride has a molecular weight of 414.44 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-ethoxycyclopenta-1,4-dien-1-ol);zirconium(2+);dihydrochloride is sourced from PubChem (CID 87994121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).