[6-(3,3-dimethylbutoxy)-2-pyridinyl]oxyboronic acid

C11H18BNO4 — CID 178066328

IUPAC[6-(3,3-dimethylbutoxy)-2-pyridinyl]oxyboronic acid
SMILESCC(C)(C)CCOc1cccc(OB(O)O)n1
InChIInChI=1S/C11H18BNO4/c1-11(2,3)7-8-16-9-5-4-6-10(13-9)17-12(14)15/h4-6,14-15H,7-8H2,1-3H3
InChIKeyFVFRDDFKAHYELI-UHFFFAOYSA-N
MW239.08 g/mol
LogP1.24
Rot. Bonds5

About [6-(3,3-dimethylbutoxy)-2-pyridinyl]oxyboronic acid

[6-(3,3-dimethylbutoxy)-2-pyridinyl]oxyboronic acid (PubChem CID 178066328) has the molecular formula C11H18BNO4 and a molecular weight of 239.08 g/mol. Its IUPAC name is [6-(3,3-dimethylbutoxy)-2-pyridinyl]oxyboronic acid.

Molecular Properties

Compound Name[6-(3,3-dimethylbutoxy)-2-pyridinyl]oxyboronic acid
PubChem CID178066328
Molecular FormulaC11H18BNO4
Molecular Weight239.08 g/mol
Exact Mass239.13
IUPAC Name[6-(3,3-dimethylbutoxy)-2-pyridinyl]oxyboronic acid
SMILESCC(C)(C)CCOc1cccc(OB(O)O)n1
InChIInChI=1S/C11H18BNO4/c1-11(2,3)7-8-16-9-5-4-6-10(13-9)17-12(14)15/h4-6,14-15H,7-8H2,1-3H3
InChIKeyFVFRDDFKAHYELI-UHFFFAOYSA-N
XLogP1.24
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.08
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(3,3-dimethylbutoxy)-2-pyridinyl]oxyboronic acid?
The IUPAC name of [6-(3,3-dimethylbutoxy)-2-pyridinyl]oxyboronic acid (CID 178066328) is [6-(3,3-dimethylbutoxy)-2-pyridinyl]oxyboronic acid.
What is the SMILES notation for [6-(3,3-dimethylbutoxy)-2-pyridinyl]oxyboronic acid?
The canonical SMILES for [6-(3,3-dimethylbutoxy)-2-pyridinyl]oxyboronic acid is CC(C)(C)CCOc1cccc(OB(O)O)n1.
What is the InChIKey of [6-(3,3-dimethylbutoxy)-2-pyridinyl]oxyboronic acid?
The InChIKey is FVFRDDFKAHYELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BNO4/c1-11(2,3)7-8-16-9-5-4-6-10(13-9)17-12(14)15/h4-6,14-15H,7-8H2,1-3H3.
What are the key properties of [6-(3,3-dimethylbutoxy)-2-pyridinyl]oxyboronic acid?
[6-(3,3-dimethylbutoxy)-2-pyridinyl]oxyboronic acid has a molecular weight of 239.08 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,3-dimethylbutoxy)-2-pyridinyl]oxyboronic acid is sourced from PubChem (CID 178066328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).