(4-hydroxy-2,6-dimethylphenoxy)boronic acid

C8H11BO4 — CID 70294181

IUPAC(4-hydroxy-2,6-dimethylphenoxy)boronic acid
SMILESCc1cc(O)cc(C)c1OB(O)O
InChIInChI=1S/C8H11BO4/c1-5-3-7(10)4-6(2)8(5)13-9(11)12/h3-4,10-12H,1-2H3
InChIKeyXVUHYNZIDRJVBG-UHFFFAOYSA-N
MW181.98 g/mol
LogP0.36
Rot. Bonds2

About (4-hydroxy-2,6-dimethylphenoxy)boronic acid

(4-hydroxy-2,6-dimethylphenoxy)boronic acid (PubChem CID 70294181) has the molecular formula C8H11BO4 and a molecular weight of 181.98 g/mol. Its IUPAC name is (4-hydroxy-2,6-dimethylphenoxy)boronic acid.

Molecular Properties

Compound Name(4-hydroxy-2,6-dimethylphenoxy)boronic acid
PubChem CID70294181
Molecular FormulaC8H11BO4
Molecular Weight181.98 g/mol
Exact Mass182.08
IUPAC Name(4-hydroxy-2,6-dimethylphenoxy)boronic acid
SMILESCc1cc(O)cc(C)c1OB(O)O
InChIInChI=1S/C8H11BO4/c1-5-3-7(10)4-6(2)8(5)13-9(11)12/h3-4,10-12H,1-2H3
InChIKeyXVUHYNZIDRJVBG-UHFFFAOYSA-N
XLogP0.36
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.98
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (4-hydroxy-2,6-dimethylphenoxy)boronic acid?
The IUPAC name of (4-hydroxy-2,6-dimethylphenoxy)boronic acid (CID 70294181) is (4-hydroxy-2,6-dimethylphenoxy)boronic acid.
What is the SMILES notation for (4-hydroxy-2,6-dimethylphenoxy)boronic acid?
The canonical SMILES for (4-hydroxy-2,6-dimethylphenoxy)boronic acid is Cc1cc(O)cc(C)c1OB(O)O.
What is the InChIKey of (4-hydroxy-2,6-dimethylphenoxy)boronic acid?
The InChIKey is XVUHYNZIDRJVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BO4/c1-5-3-7(10)4-6(2)8(5)13-9(11)12/h3-4,10-12H,1-2H3.
What are the key properties of (4-hydroxy-2,6-dimethylphenoxy)boronic acid?
(4-hydroxy-2,6-dimethylphenoxy)boronic acid has a molecular weight of 181.98 g/mol, XLogP of 0.36, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2,6-dimethylphenoxy)boronic acid is sourced from PubChem (CID 70294181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).