dibutyl (3,5-ditert-butyl-4-methylphenyl) borate

C23H41BO3 — CID 71436737

IUPACdibutyl (3,5-ditert-butyl-4-methylphenyl) borate
SMILESCCCCOB(OCCCC)Oc1cc(C(C)(C)C)c(C)c(C(C)(C)C)c1
InChIInChI=1S/C23H41BO3/c1-10-12-14-25-24(26-15-13-11-2)27-19-16-20(22(4,5)6)18(3)21(17-19)23(7,8)9/h16-17H,10-15H2,1-9H3
InChIKeyFYICLRZBTBBONZ-UHFFFAOYSA-N
MW376.39 g/mol
LogP6.59
Rot. Bonds10

About dibutyl (3,5-ditert-butyl-4-methylphenyl) borate

dibutyl (3,5-ditert-butyl-4-methylphenyl) borate (PubChem CID 71436737) has the molecular formula C23H41BO3 and a molecular weight of 376.39 g/mol. Its IUPAC name is dibutyl (3,5-ditert-butyl-4-methylphenyl) borate.

Molecular Properties

Compound Namedibutyl (3,5-ditert-butyl-4-methylphenyl) borate
PubChem CID71436737
Molecular FormulaC23H41BO3
Molecular Weight376.39 g/mol
Exact Mass376.31
IUPAC Namedibutyl (3,5-ditert-butyl-4-methylphenyl) borate
SMILESCCCCOB(OCCCC)Oc1cc(C(C)(C)C)c(C)c(C(C)(C)C)c1
InChIInChI=1S/C23H41BO3/c1-10-12-14-25-24(26-15-13-11-2)27-19-16-20(22(4,5)6)18(3)21(17-19)23(7,8)9/h16-17H,10-15H2,1-9H3
InChIKeyFYICLRZBTBBONZ-UHFFFAOYSA-N
XLogP6.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.39
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutyl (3,5-ditert-butyl-4-methylphenyl) borate?
The IUPAC name of dibutyl (3,5-ditert-butyl-4-methylphenyl) borate (CID 71436737) is dibutyl (3,5-ditert-butyl-4-methylphenyl) borate.
What is the SMILES notation for dibutyl (3,5-ditert-butyl-4-methylphenyl) borate?
The canonical SMILES for dibutyl (3,5-ditert-butyl-4-methylphenyl) borate is CCCCOB(OCCCC)Oc1cc(C(C)(C)C)c(C)c(C(C)(C)C)c1.
What is the InChIKey of dibutyl (3,5-ditert-butyl-4-methylphenyl) borate?
The InChIKey is FYICLRZBTBBONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41BO3/c1-10-12-14-25-24(26-15-13-11-2)27-19-16-20(22(4,5)6)18(3)21(17-19)23(7,8)9/h16-17H,10-15H2,1-9H3.
What are the key properties of dibutyl (3,5-ditert-butyl-4-methylphenyl) borate?
dibutyl (3,5-ditert-butyl-4-methylphenyl) borate has a molecular weight of 376.39 g/mol, XLogP of 6.59, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (3,5-ditert-butyl-4-methylphenyl) borate is sourced from PubChem (CID 71436737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).