(2-hydroxy-3,5-dimethylphenyl)boronic acid

C16H22B2O6 — CID 70187206

IUPAC(2-hydroxy-3,5-dimethylphenyl)boronic acid
SMILESCc1cc(C)c(O)c(B(O)O)c1.Cc1cc(C)c(O)c(B(O)O)c1
InChIInChI=1S/2C8H11BO3/c2*1-5-3-6(2)8(10)7(4-5)9(11)12/h2*3-4,10-12H,1-2H3
InChIKeyJKFNBRLIHLUUJM-UHFFFAOYSA-N
MW331.97 g/mol
LogP-0.62
Rot. Bonds2

About (2-hydroxy-3,5-dimethylphenyl)boronic acid

(2-hydroxy-3,5-dimethylphenyl)boronic acid (PubChem CID 70187206) has the molecular formula C16H22B2O6 and a molecular weight of 331.97 g/mol. Its IUPAC name is (2-hydroxy-3,5-dimethylphenyl)boronic acid.

Molecular Properties

Compound Name(2-hydroxy-3,5-dimethylphenyl)boronic acid
PubChem CID70187206
Molecular FormulaC16H22B2O6
Molecular Weight331.97 g/mol
Exact Mass332.16
IUPAC Name(2-hydroxy-3,5-dimethylphenyl)boronic acid
SMILESCc1cc(C)c(O)c(B(O)O)c1.Cc1cc(C)c(O)c(B(O)O)c1
InChIInChI=1S/2C8H11BO3/c2*1-5-3-6(2)8(10)7(4-5)9(11)12/h2*3-4,10-12H,1-2H3
InChIKeyJKFNBRLIHLUUJM-UHFFFAOYSA-N
XLogP-0.62
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.97
LogP ≤ 5-0.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 (2-hydroxy-3,5-dimethylphenyl)boronic acid?
The IUPAC name of (2-hydroxy-3,5-dimethylphenyl)boronic acid (CID 70187206) is (2-hydroxy-3,5-dimethylphenyl)boronic acid.
What is the SMILES notation for (2-hydroxy-3,5-dimethylphenyl)boronic acid?
The canonical SMILES for (2-hydroxy-3,5-dimethylphenyl)boronic acid is Cc1cc(C)c(O)c(B(O)O)c1.Cc1cc(C)c(O)c(B(O)O)c1.
What is the InChIKey of (2-hydroxy-3,5-dimethylphenyl)boronic acid?
The InChIKey is JKFNBRLIHLUUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H11BO3/c2*1-5-3-6(2)8(10)7(4-5)9(11)12/h2*3-4,10-12H,1-2H3.
What are the key properties of (2-hydroxy-3,5-dimethylphenyl)boronic acid?
(2-hydroxy-3,5-dimethylphenyl)boronic acid has a molecular weight of 331.97 g/mol, XLogP of -0.62, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3,5-dimethylphenyl)boronic acid is sourced from PubChem (CID 70187206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).