butane;bis(2,6-dimethylphenol);zirconium(2+)

C20H28O2Zr — CID 59962689

IUPACbutane;bis(2,6-dimethylphenol);zirconium(2+)
SMILESCc1cccc(C)c1O.Cc1cccc(C)c1O.[CH2-]CC[CH2-].[Zr+2]
InChIInChI=1S/2C8H10O.C4H8.Zr/c2*1-6-4-3-5-7(2)8(6)9;1-3-4-2;/h2*3-5,9H,1-2H3;1-4H2;/q;;-2;+2
InChIKeyCPZICXSEFCHFHB-UHFFFAOYSA-N
MW391.67 g/mol
LogP5.45
Rot. Bonds1

About butane;bis(2,6-dimethylphenol);zirconium(2+)

butane;bis(2,6-dimethylphenol);zirconium(2+) (PubChem CID 59962689) has the molecular formula C20H28O2Zr and a molecular weight of 391.67 g/mol. Its IUPAC name is butane;bis(2,6-dimethylphenol);zirconium(2+).

Molecular Properties

Compound Namebutane;bis(2,6-dimethylphenol);zirconium(2+)
PubChem CID59962689
Molecular FormulaC20H28O2Zr
Molecular Weight391.67 g/mol
Exact Mass390.11
IUPAC Namebutane;bis(2,6-dimethylphenol);zirconium(2+)
SMILESCc1cccc(C)c1O.Cc1cccc(C)c1O.[CH2-]CC[CH2-].[Zr+2]
InChIInChI=1S/2C8H10O.C4H8.Zr/c2*1-6-4-3-5-7(2)8(6)9;1-3-4-2;/h2*3-5,9H,1-2H3;1-4H2;/q;;-2;+2
InChIKeyCPZICXSEFCHFHB-UHFFFAOYSA-N
XLogP5.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.67
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butane;2,6-dimethylphenol;ethane
CID 143018459
3-methylbenzene-1,2-diol
CID 135381405
2-[(2-hydroxy-3-methylphenyl)methyl]-6-methylphenol
CID 164967326
sodium;3-methylbenzene-1,2-diol;chloride
CID 174915760
tris[(2-hydroxy-3-methylphenyl)methyl]-methylazanium
CID 140618052
2-[[2-hydroxy-3-[(2-hydroxy-3-methylphenyl)methyl]phenyl]methyl]-6-methylphenol
CID 20768179
4-[(2-hydroxy-3-methylphenyl)methyl]-2,6-dimethylphenol
CID 22278094
bis(2,6-dimethylphenol);2-methylphenol;phenol
CID 67931850
2-methyl-6-[(Z)-3-methylpent-2-en-2-yl]phenol
CID 20676610
2-[2-(2-hydroxy-3-methylphenoxy)ethoxy]-6-methylphenol
CID 174709972
benzene-1,2,3-triol;1,2-xylene
CID 175355365
ethane;2-fluoro-6-methylphenol
CID 162729094

Frequently Asked Questions

What is the IUPAC name of butane;bis(2,6-dimethylphenol);zirconium(2+)?
The IUPAC name of butane;bis(2,6-dimethylphenol);zirconium(2+) (CID 59962689) is butane;bis(2,6-dimethylphenol);zirconium(2+).
What is the SMILES notation for butane;bis(2,6-dimethylphenol);zirconium(2+)?
The canonical SMILES for butane;bis(2,6-dimethylphenol);zirconium(2+) is Cc1cccc(C)c1O.Cc1cccc(C)c1O.[CH2-]CC[CH2-].[Zr+2].
What is the InChIKey of butane;bis(2,6-dimethylphenol);zirconium(2+)?
The InChIKey is CPZICXSEFCHFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10O.C4H8.Zr/c2*1-6-4-3-5-7(2)8(6)9;1-3-4-2;/h2*3-5,9H,1-2H3;1-4H2;/q;;-2;+2.
What are the key properties of butane;bis(2,6-dimethylphenol);zirconium(2+)?
butane;bis(2,6-dimethylphenol);zirconium(2+) has a molecular weight of 391.67 g/mol, XLogP of 5.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;bis(2,6-dimethylphenol);zirconium(2+) is sourced from PubChem (CID 59962689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).