5-octylperoxybenzo[b][1]benzoborole

C20H25BO2 — CID 22094246

IUPAC5-octylperoxybenzo[b][1]benzoborole
SMILESCCCCCCCCOOB1c2ccccc2-c2ccccc21
InChIInChI=1S/C20H25BO2/c1-2-3-4-5-6-11-16-22-23-21-19-14-9-7-12-17(19)18-13-8-10-15-20(18)21/h7-10,12-15H,2-6,11,16H2,1H3
InChIKeyWJIBBFPSDAHSMA-UHFFFAOYSA-N
MW308.23 g/mol
LogP4.08
Rot. Bonds9

About 5-octylperoxybenzo[b][1]benzoborole

5-octylperoxybenzo[b][1]benzoborole (PubChem CID 22094246) has the molecular formula C20H25BO2 and a molecular weight of 308.23 g/mol. Its IUPAC name is 5-octylperoxybenzo[b][1]benzoborole.

Molecular Properties

Compound Name5-octylperoxybenzo[b][1]benzoborole
PubChem CID22094246
Molecular FormulaC20H25BO2
Molecular Weight308.23 g/mol
Exact Mass308.19
IUPAC Name5-octylperoxybenzo[b][1]benzoborole
SMILESCCCCCCCCOOB1c2ccccc2-c2ccccc21
InChIInChI=1S/C20H25BO2/c1-2-3-4-5-6-11-16-22-23-21-19-14-9-7-12-17(19)18-13-8-10-15-20(18)21/h7-10,12-15H,2-6,11,16H2,1H3
InChIKeyWJIBBFPSDAHSMA-UHFFFAOYSA-N
XLogP4.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

5-methylbenzo[b][1]benzoborole;nonane
CID 91219394
dodecylperoxymethylbenzene
CID 88509810
pentoxybenzene;undecane
CID 174778179
1-octadecoxy-2-phenylbenzene
CID 70983974
1-octylperoxynonane
CID 151564626
cerium;pentyl benzenecarboperoxoate
CID 159802548
2-dodecoxyethoxybenzene
CID 67831231
lithium hexoxy(phenyl)phosphanide
CID 141016272
2-hexadecoxyethoxymethylbenzene
CID 19965709
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482

Frequently Asked Questions

What is the IUPAC name of 5-octylperoxybenzo[b][1]benzoborole?
The IUPAC name of 5-octylperoxybenzo[b][1]benzoborole (CID 22094246) is 5-octylperoxybenzo[b][1]benzoborole.
What is the SMILES notation for 5-octylperoxybenzo[b][1]benzoborole?
The canonical SMILES for 5-octylperoxybenzo[b][1]benzoborole is CCCCCCCCOOB1c2ccccc2-c2ccccc21.
What is the InChIKey of 5-octylperoxybenzo[b][1]benzoborole?
The InChIKey is WJIBBFPSDAHSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BO2/c1-2-3-4-5-6-11-16-22-23-21-19-14-9-7-12-17(19)18-13-8-10-15-20(18)21/h7-10,12-15H,2-6,11,16H2,1H3.
What are the key properties of 5-octylperoxybenzo[b][1]benzoborole?
5-octylperoxybenzo[b][1]benzoborole has a molecular weight of 308.23 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octylperoxybenzo[b][1]benzoborole is sourced from PubChem (CID 22094246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).