(5-benzoylperoxy-2,5-dimethylhexyl) benzenecarboperoxoate

C22H26O6 — CID 18463334

IUPAC(5-benzoylperoxy-2,5-dimethylhexyl) benzenecarboperoxoate
SMILESCC(CCC(C)(C)OOC(=O)c1ccccc1)COOC(=O)c1ccccc1
InChIInChI=1S/C22H26O6/c1-17(16-25-26-20(23)18-10-6-4-7-11-18)14-15-22(2,3)28-27-21(24)19-12-8-5-9-13-19/h4-13,17H,14-16H2,1-3H3
InChIKeyBNWSYWRJSXSGHG-UHFFFAOYSA-N
MW386.44 g/mol
LogP4.76
Rot. Bonds10

About (5-benzoylperoxy-2,5-dimethylhexyl) benzenecarboperoxoate

(5-benzoylperoxy-2,5-dimethylhexyl) benzenecarboperoxoate (PubChem CID 18463334) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is (5-benzoylperoxy-2,5-dimethylhexyl) benzenecarboperoxoate.

Molecular Properties

Compound Name(5-benzoylperoxy-2,5-dimethylhexyl) benzenecarboperoxoate
PubChem CID18463334
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name(5-benzoylperoxy-2,5-dimethylhexyl) benzenecarboperoxoate
SMILESCC(CCC(C)(C)OOC(=O)c1ccccc1)COOC(=O)c1ccccc1
InChIInChI=1S/C22H26O6/c1-17(16-25-26-20(23)18-10-6-4-7-11-18)14-15-22(2,3)28-27-21(24)19-12-8-5-9-13-19/h4-13,17H,14-16H2,1-3H3
InChIKeyBNWSYWRJSXSGHG-UHFFFAOYSA-N
XLogP4.76
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5-benzoylperoxy-2,5-dimethylhexyl) benzenecarboperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dimethylhexyl benzenecarboperoxoate
CID 22326009
benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane
CID 174814619
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane
CID 21188236
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one
CID 163527155
1-benzoylperoxypropan-2-yl benzoate
CID 175513779
2-methylpentan-2-ylperoxy benzenecarboperoxoate
CID 150013958
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
3-ethylpentan-3-yl benzenecarboperoxoate
CID 101304466
2-methyldodecan-2-yloxy benzenecarboperoxoate
CID 174353000
tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937
(5-hydroxy-5-methylhexan-2-yl) benzoate
CID 154709483

Frequently Asked Questions

What is the IUPAC name of (5-benzoylperoxy-2,5-dimethylhexyl) benzenecarboperoxoate?
The IUPAC name of (5-benzoylperoxy-2,5-dimethylhexyl) benzenecarboperoxoate (CID 18463334) is (5-benzoylperoxy-2,5-dimethylhexyl) benzenecarboperoxoate.
What is the SMILES notation for (5-benzoylperoxy-2,5-dimethylhexyl) benzenecarboperoxoate?
The canonical SMILES for (5-benzoylperoxy-2,5-dimethylhexyl) benzenecarboperoxoate is CC(CCC(C)(C)OOC(=O)c1ccccc1)COOC(=O)c1ccccc1.
What is the InChIKey of (5-benzoylperoxy-2,5-dimethylhexyl) benzenecarboperoxoate?
The InChIKey is BNWSYWRJSXSGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6/c1-17(16-25-26-20(23)18-10-6-4-7-11-18)14-15-22(2,3)28-27-21(24)19-12-8-5-9-13-19/h4-13,17H,14-16H2,1-3H3.
What are the key properties of (5-benzoylperoxy-2,5-dimethylhexyl) benzenecarboperoxoate?
(5-benzoylperoxy-2,5-dimethylhexyl) benzenecarboperoxoate has a molecular weight of 386.44 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzoylperoxy-2,5-dimethylhexyl) benzenecarboperoxoate is sourced from PubChem (CID 18463334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).