(2,3,4-triethylphenoxy)boronic acid

C12H19BO3 — CID 68718555

IUPAC(2,3,4-triethylphenoxy)boronic acid
SMILESCCc1ccc(OB(O)O)c(CC)c1CC
InChIInChI=1S/C12H19BO3/c1-4-9-7-8-12(16-13(14)15)11(6-3)10(9)5-2/h7-8,14-15H,4-6H2,1-3H3
InChIKeyIUOJNOHCXOJVAV-UHFFFAOYSA-N
MW222.09 g/mol
LogP1.72
Rot. Bonds5

About (2,3,4-triethylphenoxy)boronic acid

(2,3,4-triethylphenoxy)boronic acid (PubChem CID 68718555) has the molecular formula C12H19BO3 and a molecular weight of 222.09 g/mol. Its IUPAC name is (2,3,4-triethylphenoxy)boronic acid.

Molecular Properties

Compound Name(2,3,4-triethylphenoxy)boronic acid
PubChem CID68718555
Molecular FormulaC12H19BO3
Molecular Weight222.09 g/mol
Exact Mass222.14
IUPAC Name(2,3,4-triethylphenoxy)boronic acid
SMILESCCc1ccc(OB(O)O)c(CC)c1CC
InChIInChI=1S/C12H19BO3/c1-4-9-7-8-12(16-13(14)15)11(6-3)10(9)5-2/h7-8,14-15H,4-6H2,1-3H3
InChIKeyIUOJNOHCXOJVAV-UHFFFAOYSA-N
XLogP1.72
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.09
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2,3,4-triethylphenoxy)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3,4-triethylphenoxy)boronic acid?
The IUPAC name of (2,3,4-triethylphenoxy)boronic acid (CID 68718555) is (2,3,4-triethylphenoxy)boronic acid.
What is the SMILES notation for (2,3,4-triethylphenoxy)boronic acid?
The canonical SMILES for (2,3,4-triethylphenoxy)boronic acid is CCc1ccc(OB(O)O)c(CC)c1CC.
What is the InChIKey of (2,3,4-triethylphenoxy)boronic acid?
The InChIKey is IUOJNOHCXOJVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO3/c1-4-9-7-8-12(16-13(14)15)11(6-3)10(9)5-2/h7-8,14-15H,4-6H2,1-3H3.
What are the key properties of (2,3,4-triethylphenoxy)boronic acid?
(2,3,4-triethylphenoxy)boronic acid has a molecular weight of 222.09 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-triethylphenoxy)boronic acid is sourced from PubChem (CID 68718555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).