acetyloxyboronic acid

C2H5BO4 — CID 19814652

IUPACacetyloxyboronic acid
SMILESCC(=O)OB(O)O
InChIInChI=1S/C2H5BO4/c1-2(4)7-3(5)6/h5-6H,1H3
InChIKeyRVKFAZOWOXLAEC-UHFFFAOYSA-N
MW103.87 g/mol
LogP-1.48
Rot. Bonds1

About acetyloxyboronic acid

acetyloxyboronic acid (PubChem CID 19814652) has the molecular formula C2H5BO4 and a molecular weight of 103.87 g/mol. Its IUPAC name is acetyloxyboronic acid.

Molecular Properties

Compound Nameacetyloxyboronic acid
PubChem CID19814652
Molecular FormulaC2H5BO4
Molecular Weight103.87 g/mol
Exact Mass104.03
IUPAC Nameacetyloxyboronic acid
SMILESCC(=O)OB(O)O
InChIInChI=1S/C2H5BO4/c1-2(4)7-3(5)6/h5-6H,1H3
InChIKeyRVKFAZOWOXLAEC-UHFFFAOYSA-N
XLogP-1.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.87
LogP ≤ 5-1.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 acetyloxyboronic acid?
The IUPAC name of acetyloxyboronic acid (CID 19814652) is acetyloxyboronic acid.
What is the SMILES notation for acetyloxyboronic acid?
The canonical SMILES for acetyloxyboronic acid is CC(=O)OB(O)O.
What is the InChIKey of acetyloxyboronic acid?
The InChIKey is RVKFAZOWOXLAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5BO4/c1-2(4)7-3(5)6/h5-6H,1H3.
What are the key properties of acetyloxyboronic acid?
acetyloxyboronic acid has a molecular weight of 103.87 g/mol, XLogP of -1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxyboronic acid is sourced from PubChem (CID 19814652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).