ethanol;bis(hexane);zirconium(2+)

C16H38O2Zr — CID 11696018

IUPACethanol;bis(hexane);zirconium(2+)
SMILESCCO.CCO.[CH2-]CCCCC.[CH2-]CCCCC.[Zr+2]
InChIInChI=1S/2C6H13.2C2H6O.Zr/c2*1-3-5-6-4-2;2*1-2-3;/h2*1,3-6H2,2H3;2*3H,2H2,1H3;/q2*-1;;;+2
InChIKeyMOTHVQMBTWISJE-UHFFFAOYSA-N
MW353.70 g/mol
LogP4.80
Rot. Bonds6

About ethanol;bis(hexane);zirconium(2+)

ethanol;bis(hexane);zirconium(2+) (PubChem CID 11696018) has the molecular formula C16H38O2Zr and a molecular weight of 353.70 g/mol. Its IUPAC name is ethanol;bis(hexane);zirconium(2+).

Molecular Properties

Compound Nameethanol;bis(hexane);zirconium(2+)
PubChem CID11696018
Molecular FormulaC16H38O2Zr
Molecular Weight353.70 g/mol
Exact Mass352.19
IUPAC Nameethanol;bis(hexane);zirconium(2+)
SMILESCCO.CCO.[CH2-]CCCCC.[CH2-]CCCCC.[Zr+2]
InChIInChI=1S/2C6H13.2C2H6O.Zr/c2*1-3-5-6-4-2;2*1-2-3;/h2*1,3-6H2,2H3;2*3H,2H2,1H3;/q2*-1;;;+2
InChIKeyMOTHVQMBTWISJE-UHFFFAOYSA-N
XLogP4.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.70
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethanol;bis(hexane);zirconium(2+)?
The IUPAC name of ethanol;bis(hexane);zirconium(2+) (CID 11696018) is ethanol;bis(hexane);zirconium(2+).
What is the SMILES notation for ethanol;bis(hexane);zirconium(2+)?
The canonical SMILES for ethanol;bis(hexane);zirconium(2+) is CCO.CCO.[CH2-]CCCCC.[CH2-]CCCCC.[Zr+2].
What is the InChIKey of ethanol;bis(hexane);zirconium(2+)?
The InChIKey is MOTHVQMBTWISJE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H13.2C2H6O.Zr/c2*1-3-5-6-4-2;2*1-2-3;/h2*1,3-6H2,2H3;2*3H,2H2,1H3;/q2*-1;;;+2.
What are the key properties of ethanol;bis(hexane);zirconium(2+)?
ethanol;bis(hexane);zirconium(2+) has a molecular weight of 353.70 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;bis(hexane);zirconium(2+) is sourced from PubChem (CID 11696018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).