3-hydroxybutylboronic acid

C4H11BO3 — CID 55255974

IUPAC3-hydroxybutylboronic acid
SMILESCC(O)CCB(O)O
InChIInChI=1S/C4H11BO3/c1-4(6)2-3-5(7)8/h4,6-8H,2-3H2,1H3
InChIKeyBWHOKARUFGPODZ-UHFFFAOYSA-N
MW117.94 g/mol
LogP-0.77
Rot. Bonds3

About 3-hydroxybutylboronic acid

3-hydroxybutylboronic acid (PubChem CID 55255974) has the molecular formula C4H11BO3 and a molecular weight of 117.94 g/mol. Its IUPAC name is 3-hydroxybutylboronic acid.

Molecular Properties

Compound Name3-hydroxybutylboronic acid
PubChem CID55255974
Molecular FormulaC4H11BO3
Molecular Weight117.94 g/mol
Exact Mass118.08
IUPAC Name3-hydroxybutylboronic acid
SMILESCC(O)CCB(O)O
InChIInChI=1S/C4H11BO3/c1-4(6)2-3-5(7)8/h4,6-8H,2-3H2,1H3
InChIKeyBWHOKARUFGPODZ-UHFFFAOYSA-N
XLogP-0.77
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
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': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

pentadecane-2,5,8,11,14-pentol
CID 175190041
ethane;hexane-2,5-diol
CID 143963822
butane-1,3-diol;butane-1,4-diol
CID 18381145
(2R)-pentan-2-ol
CID 7014876
butane-1,3-diol
CID 159666523
5-hydroxy-2-methylhexanoic acid
CID 19873756
(10S)-undecane-1,10-diol
CID 129382222
henicosane-1,20-diol
CID 86247204
hexadecane-1,15-diol
CID 53400630
hexane-1,5-diol;propane-1,3-diol
CID 139532508
ethane;5-methylhexan-2-ol
CID 144624886
(2R)-4-iodobutan-2-ol
CID 13089080

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutylboronic acid?
The IUPAC name of 3-hydroxybutylboronic acid (CID 55255974) is 3-hydroxybutylboronic acid.
What is the SMILES notation for 3-hydroxybutylboronic acid?
The canonical SMILES for 3-hydroxybutylboronic acid is CC(O)CCB(O)O.
What is the InChIKey of 3-hydroxybutylboronic acid?
The InChIKey is BWHOKARUFGPODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11BO3/c1-4(6)2-3-5(7)8/h4,6-8H,2-3H2,1H3.
What are the key properties of 3-hydroxybutylboronic acid?
3-hydroxybutylboronic acid has a molecular weight of 117.94 g/mol, XLogP of -0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutylboronic acid is sourced from PubChem (CID 55255974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).