2-(2-methylpentan-2-yl)benzenecarboperoxoic acid;2-methylpentan-2-yloxy benzenecarboperoxoate

C26H36O7 — CID 161445179

IUPAC2-(2-methylpentan-2-yl)benzenecarboperoxoic acid;2-methylpentan-2-yloxy benzenecarboperoxoate
SMILESCCCC(C)(C)OOOC(=O)c1ccccc1.CCCC(C)(C)c1ccccc1C(=O)OO
InChIInChI=1S/C13H18O4.C13H18O3/c1-4-10-13(2,3)16-17-15-12(14)11-8-6-5-7-9-11;1-4-9-13(2,3)11-8-6-5-7-10(11)12(14)16-15/h5-9H,4,10H2,1-3H3;5-8,15H,4,9H2,1-3H3
InChIKeyVZUKCEQHZOLOHP-UHFFFAOYSA-N
MW460.57 g/mol
LogP6.68
Rot. Bonds10

About 2-(2-methylpentan-2-yl)benzenecarboperoxoic acid;2-methylpentan-2-yloxy benzenecarboperoxoate

2-(2-methylpentan-2-yl)benzenecarboperoxoic acid;2-methylpentan-2-yloxy benzenecarboperoxoate (PubChem CID 161445179) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is 2-(2-methylpentan-2-yl)benzenecarboperoxoic acid;2-methylpentan-2-yloxy benzenecarboperoxoate.

Molecular Properties

Compound Name2-(2-methylpentan-2-yl)benzenecarboperoxoic acid;2-methylpentan-2-yloxy benzenecarboperoxoate
PubChem CID161445179
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name2-(2-methylpentan-2-yl)benzenecarboperoxoic acid;2-methylpentan-2-yloxy benzenecarboperoxoate
SMILESCCCC(C)(C)OOOC(=O)c1ccccc1.CCCC(C)(C)c1ccccc1C(=O)OO
InChIInChI=1S/C13H18O4.C13H18O3/c1-4-10-13(2,3)16-17-15-12(14)11-8-6-5-7-9-11;1-4-9-13(2,3)11-8-6-5-7-10(11)12(14)16-15/h5-9H,4,10H2,1-3H3;5-8,15H,4,9H2,1-3H3
InChIKeyVZUKCEQHZOLOHP-UHFFFAOYSA-N
XLogP6.68
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methylpentan-2-ylperoxy benzenecarboperoxoate
CID 150013958
2-methyldodecan-2-yloxy benzenecarboperoxoate
CID 174353000
benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane
CID 174814619
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one
CID 163527155
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane
CID 21188236
benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937
3-ethylhexan-3-yl benzenecarboperoxoate
CID 101304467
benzenecarboperoxoic acid;propane
CID 87106834
tert-butylperoxy benzenecarboperoxoate
CID 19065300
benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate
CID 87835991
butane;2-phenylpropan-2-yl benzenecarboperoxoate
CID 174772868

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpentan-2-yl)benzenecarboperoxoic acid;2-methylpentan-2-yloxy benzenecarboperoxoate?
The IUPAC name of 2-(2-methylpentan-2-yl)benzenecarboperoxoic acid;2-methylpentan-2-yloxy benzenecarboperoxoate (CID 161445179) is 2-(2-methylpentan-2-yl)benzenecarboperoxoic acid;2-methylpentan-2-yloxy benzenecarboperoxoate.
What is the SMILES notation for 2-(2-methylpentan-2-yl)benzenecarboperoxoic acid;2-methylpentan-2-yloxy benzenecarboperoxoate?
The canonical SMILES for 2-(2-methylpentan-2-yl)benzenecarboperoxoic acid;2-methylpentan-2-yloxy benzenecarboperoxoate is CCCC(C)(C)OOOC(=O)c1ccccc1.CCCC(C)(C)c1ccccc1C(=O)OO.
What is the InChIKey of 2-(2-methylpentan-2-yl)benzenecarboperoxoic acid;2-methylpentan-2-yloxy benzenecarboperoxoate?
The InChIKey is VZUKCEQHZOLOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4.C13H18O3/c1-4-10-13(2,3)16-17-15-12(14)11-8-6-5-7-9-11;1-4-9-13(2,3)11-8-6-5-7-10(11)12(14)16-15/h5-9H,4,10H2,1-3H3;5-8,15H,4,9H2,1-3H3.
What are the key properties of 2-(2-methylpentan-2-yl)benzenecarboperoxoic acid;2-methylpentan-2-yloxy benzenecarboperoxoate?
2-(2-methylpentan-2-yl)benzenecarboperoxoic acid;2-methylpentan-2-yloxy benzenecarboperoxoate has a molecular weight of 460.57 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpentan-2-yl)benzenecarboperoxoic acid;2-methylpentan-2-yloxy benzenecarboperoxoate is sourced from PubChem (CID 161445179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).