4-hydroxybutylboronic acid

C4H11BO3 — CID 55255900

IUPAC4-hydroxybutylboronic acid
SMILESOCCCCB(O)O
InChIInChI=1S/C4H11BO3/c6-4-2-1-3-5(7)8/h6-8H,1-4H2
InChIKeyXYBHEWURBREBST-UHFFFAOYSA-N
MW117.94 g/mol
LogP-0.77
Rot. Bonds4

About 4-hydroxybutylboronic acid

4-hydroxybutylboronic acid (PubChem CID 55255900) has the molecular formula C4H11BO3 and a molecular weight of 117.94 g/mol. Its IUPAC name is 4-hydroxybutylboronic acid.

Molecular Properties

Compound Name4-hydroxybutylboronic acid
PubChem CID55255900
Molecular FormulaC4H11BO3
Molecular Weight117.94 g/mol
Exact Mass118.08
IUPAC Name4-hydroxybutylboronic acid
SMILESOCCCCB(O)O
InChIInChI=1S/C4H11BO3/c6-4-2-1-3-5(7)8/h6-8H,1-4H2
InChIKeyXYBHEWURBREBST-UHFFFAOYSA-N
XLogP-0.77
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.94
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-hydroxybutylboronic 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 4-hydroxybutylboronic acid?
The IUPAC name of 4-hydroxybutylboronic acid (CID 55255900) is 4-hydroxybutylboronic acid.
What is the SMILES notation for 4-hydroxybutylboronic acid?
The canonical SMILES for 4-hydroxybutylboronic acid is OCCCCB(O)O.
What is the InChIKey of 4-hydroxybutylboronic acid?
The InChIKey is XYBHEWURBREBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11BO3/c6-4-2-1-3-5(7)8/h6-8H,1-4H2.
What are the key properties of 4-hydroxybutylboronic acid?
4-hydroxybutylboronic acid has a molecular weight of 117.94 g/mol, XLogP of -0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutylboronic acid is sourced from PubChem (CID 55255900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).