4-hydroxypentylboronic acid

C5H13BO3 — CID 55255975

IUPAC4-hydroxypentylboronic acid
SMILESCC(O)CCCB(O)O
InChIInChI=1S/C5H13BO3/c1-5(7)3-2-4-6(8)9/h5,7-9H,2-4H2,1H3
InChIKeyJTNXRMYHIBPZKD-UHFFFAOYSA-N
MW131.97 g/mol
LogP-0.38
Rot. Bonds4

About 4-hydroxypentylboronic acid

4-hydroxypentylboronic acid (PubChem CID 55255975) has the molecular formula C5H13BO3 and a molecular weight of 131.97 g/mol. Its IUPAC name is 4-hydroxypentylboronic acid.

Molecular Properties

Compound Name4-hydroxypentylboronic acid
PubChem CID55255975
Molecular FormulaC5H13BO3
Molecular Weight131.97 g/mol
Exact Mass132.10
IUPAC Name4-hydroxypentylboronic acid
SMILESCC(O)CCCB(O)O
InChIInChI=1S/C5H13BO3/c1-5(7)3-2-4-6(8)9/h5,7-9H,2-4H2,1H3
InChIKeyJTNXRMYHIBPZKD-UHFFFAOYSA-N
XLogP-0.38
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.97
LogP ≤ 5-0.38
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 4-hydroxypentylboronic acid?
The IUPAC name of 4-hydroxypentylboronic acid (CID 55255975) is 4-hydroxypentylboronic acid.
What is the SMILES notation for 4-hydroxypentylboronic acid?
The canonical SMILES for 4-hydroxypentylboronic acid is CC(O)CCCB(O)O.
What is the InChIKey of 4-hydroxypentylboronic acid?
The InChIKey is JTNXRMYHIBPZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13BO3/c1-5(7)3-2-4-6(8)9/h5,7-9H,2-4H2,1H3.
What are the key properties of 4-hydroxypentylboronic acid?
4-hydroxypentylboronic acid has a molecular weight of 131.97 g/mol, XLogP of -0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypentylboronic acid is sourced from PubChem (CID 55255975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).