3-hydroxypropylboronic acid

C3H9BO3 — CID 55255899

IUPAC3-hydroxypropylboronic acid
SMILESOCCCB(O)O
InChIInChI=1S/C3H9BO3/c5-3-1-2-4(6)7/h5-7H,1-3H2
InChIKeyRCMSHEVGMLRIQW-UHFFFAOYSA-N
MW103.91 g/mol
LogP-1.16
Rot. Bonds3

About 3-hydroxypropylboronic acid

3-hydroxypropylboronic acid (PubChem CID 55255899) has the molecular formula C3H9BO3 and a molecular weight of 103.91 g/mol. Its IUPAC name is 3-hydroxypropylboronic acid.

Molecular Properties

Compound Name3-hydroxypropylboronic acid
PubChem CID55255899
Molecular FormulaC3H9BO3
Molecular Weight103.91 g/mol
Exact Mass104.06
IUPAC Name3-hydroxypropylboronic acid
SMILESOCCCB(O)O
InChIInChI=1S/C3H9BO3/c5-3-1-2-4(6)7/h5-7H,1-3H2
InChIKeyRCMSHEVGMLRIQW-UHFFFAOYSA-N
XLogP-1.16
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.91
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-hydroxypropylboronic acid?
The IUPAC name of 3-hydroxypropylboronic acid (CID 55255899) is 3-hydroxypropylboronic acid.
What is the SMILES notation for 3-hydroxypropylboronic acid?
The canonical SMILES for 3-hydroxypropylboronic acid is OCCCB(O)O.
What is the InChIKey of 3-hydroxypropylboronic acid?
The InChIKey is RCMSHEVGMLRIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9BO3/c5-3-1-2-4(6)7/h5-7H,1-3H2.
What are the key properties of 3-hydroxypropylboronic acid?
3-hydroxypropylboronic acid has a molecular weight of 103.91 g/mol, XLogP of -1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropylboronic acid is sourced from PubChem (CID 55255899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).