bis(acetylperoxy)boranyl ethaneperoxoate

C6H9BO9 — CID 86757842

IUPACbis(acetylperoxy)boranyl ethaneperoxoate
SMILESCC(=O)OOB(OOC(C)=O)OOC(C)=O
InChIInChI=1S/C6H9BO9/c1-4(8)11-14-7(15-12-5(2)9)16-13-6(3)10/h1-3H3
InChIKeyUOUNSVIITMJBIH-UHFFFAOYSA-N
MW235.94 g/mol
LogP-0.54
Rot. Bonds6

About bis(acetylperoxy)boranyl ethaneperoxoate

bis(acetylperoxy)boranyl ethaneperoxoate (PubChem CID 86757842) has the molecular formula C6H9BO9 and a molecular weight of 235.94 g/mol. Its IUPAC name is bis(acetylperoxy)boranyl ethaneperoxoate.

Molecular Properties

Compound Namebis(acetylperoxy)boranyl ethaneperoxoate
PubChem CID86757842
Molecular FormulaC6H9BO9
Molecular Weight235.94 g/mol
Exact Mass236.03
IUPAC Namebis(acetylperoxy)boranyl ethaneperoxoate
SMILESCC(=O)OOB(OOC(C)=O)OOC(C)=O
InChIInChI=1S/C6H9BO9/c1-4(8)11-14-7(15-12-5(2)9)16-13-6(3)10/h1-3H3
InChIKeyUOUNSVIITMJBIH-UHFFFAOYSA-N
XLogP-0.54
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.94
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(acetylperoxy)boranyl ethaneperoxoate?
The IUPAC name of bis(acetylperoxy)boranyl ethaneperoxoate (CID 86757842) is bis(acetylperoxy)boranyl ethaneperoxoate.
What is the SMILES notation for bis(acetylperoxy)boranyl ethaneperoxoate?
The canonical SMILES for bis(acetylperoxy)boranyl ethaneperoxoate is CC(=O)OOB(OOC(C)=O)OOC(C)=O.
What is the InChIKey of bis(acetylperoxy)boranyl ethaneperoxoate?
The InChIKey is UOUNSVIITMJBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BO9/c1-4(8)11-14-7(15-12-5(2)9)16-13-6(3)10/h1-3H3.
What are the key properties of bis(acetylperoxy)boranyl ethaneperoxoate?
bis(acetylperoxy)boranyl ethaneperoxoate has a molecular weight of 235.94 g/mol, XLogP of -0.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetylperoxy)boranyl ethaneperoxoate is sourced from PubChem (CID 86757842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).