bis(5-methylhexan-1-ol);zirconium(4+);tetrahydroxide

C14H36O6Zr — CID 175523353

IUPACbis(5-methylhexan-1-ol);zirconium(4+);tetrahydroxide
SMILESCC(C)CCCCO.CC(C)CCCCO.[OH-].[OH-].[OH-].[OH-].[Zr+4]
InChIInChI=1S/2C7H16O.4H2O.Zr/c2*1-7(2)5-3-4-6-8;;;;;/h2*7-8H,3-6H2,1-2H3;4*1H2;/q;;;;;;+4/p-4
InChIKeyLJBACWZOSAJMOR-UHFFFAOYSA-J
MW391.66 g/mol
LogP2.90
Rot. Bonds8

About bis(5-methylhexan-1-ol);zirconium(4+);tetrahydroxide

bis(5-methylhexan-1-ol);zirconium(4+);tetrahydroxide (PubChem CID 175523353) has the molecular formula C14H36O6Zr and a molecular weight of 391.66 g/mol. Its IUPAC name is bis(5-methylhexan-1-ol);zirconium(4+);tetrahydroxide.

Molecular Properties

Compound Namebis(5-methylhexan-1-ol);zirconium(4+);tetrahydroxide
PubChem CID175523353
Molecular FormulaC14H36O6Zr
Molecular Weight391.66 g/mol
Exact Mass390.16
IUPAC Namebis(5-methylhexan-1-ol);zirconium(4+);tetrahydroxide
SMILESCC(C)CCCCO.CC(C)CCCCO.[OH-].[OH-].[OH-].[OH-].[Zr+4]
InChIInChI=1S/2C7H16O.4H2O.Zr/c2*1-7(2)5-3-4-6-8;;;;;/h2*7-8H,3-6H2,1-2H3;4*1H2;/q;;;;;;+4/p-4
InChIKeyLJBACWZOSAJMOR-UHFFFAOYSA-J
XLogP2.90
TPSA160.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.66
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 174615736
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16-methylheptadecan-1-ol;titanium
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tris(5-methylhexan-1-ol);titanium;dihydrate
CID 175523388
sodium;hydride;8-methylnonan-1-ol
CID 175362951
3-methylbutan-1-ol;9-methyldecan-1-ol;11-methyldodecan-1-ol;6-methylheptan-1-ol;5-methylhexan-1-ol;8-methylnonan-1-ol;7-methyloctan-1-ol;4-methylpentan-1-ol;12-methyltridecan-1-ol;10-methylundecan-1-ol
CID 161175838
CID 6335748
CID 6335748
2,6,10,15,19,23-hexamethyltetracosane;16-methylheptadecan-1-ol
CID 174818152
17-methyloctadecane-1,11-diol
CID 91311361
6-methylheptan-1-ol;phosphoric acid
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4-methylpentan-1-ol;titanium;dihydrate
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6-methylheptan-1-ol;phosphoric acid;zirconium
CID 174855290

Frequently Asked Questions

What is the IUPAC name of bis(5-methylhexan-1-ol);zirconium(4+);tetrahydroxide?
The IUPAC name of bis(5-methylhexan-1-ol);zirconium(4+);tetrahydroxide (CID 175523353) is bis(5-methylhexan-1-ol);zirconium(4+);tetrahydroxide.
What is the SMILES notation for bis(5-methylhexan-1-ol);zirconium(4+);tetrahydroxide?
The canonical SMILES for bis(5-methylhexan-1-ol);zirconium(4+);tetrahydroxide is CC(C)CCCCO.CC(C)CCCCO.[OH-].[OH-].[OH-].[OH-].[Zr+4].
What is the InChIKey of bis(5-methylhexan-1-ol);zirconium(4+);tetrahydroxide?
The InChIKey is LJBACWZOSAJMOR-UHFFFAOYSA-J. The full InChI is InChI=1S/2C7H16O.4H2O.Zr/c2*1-7(2)5-3-4-6-8;;;;;/h2*7-8H,3-6H2,1-2H3;4*1H2;/q;;;;;;+4/p-4.
What are the key properties of bis(5-methylhexan-1-ol);zirconium(4+);tetrahydroxide?
bis(5-methylhexan-1-ol);zirconium(4+);tetrahydroxide has a molecular weight of 391.66 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methylhexan-1-ol);zirconium(4+);tetrahydroxide is sourced from PubChem (CID 175523353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).