benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane

C32H42O8 — CID 174814619

IUPACbenzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane
SMILESCC(C)(C)OO.CC(C)(CCC(C)(C)OOC(=O)c1ccccc1)OOC(=O)c1ccccc1.c1ccccc1
InChIInChI=1S/C22H26O6.C6H6.C4H10O2/c1-21(2,27-25-19(23)17-11-7-5-8-12-17)15-16-22(3,4)28-26-20(24)18-13-9-6-10-14-18;1-2-4-6-5-3-1;1-4(2,3)6-5/h5-14H,15-16H2,1-4H3;1-6H;5H,1-3H3
InChIKeyGAJHXAQEORFQJJ-UHFFFAOYSA-N
MW554.68 g/mol
LogP7.86
Rot. Bonds9

About benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane

benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane (PubChem CID 174814619) has the molecular formula C32H42O8 and a molecular weight of 554.68 g/mol. Its IUPAC name is benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane.

Molecular Properties

Compound Namebenzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane
PubChem CID174814619
Molecular FormulaC32H42O8
Molecular Weight554.68 g/mol
Exact Mass554.29
IUPAC Namebenzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane
SMILESCC(C)(C)OO.CC(C)(CCC(C)(C)OOC(=O)c1ccccc1)OOC(=O)c1ccccc1.c1ccccc1
InChIInChI=1S/C22H26O6.C6H6.C4H10O2/c1-21(2,27-25-19(23)17-11-7-5-8-12-17)15-16-22(3,4)28-26-20(24)18-13-9-6-10-14-18;1-2-4-6-5-3-1;1-4(2,3)6-5/h5-14H,15-16H2,1-4H3;1-6H;5H,1-3H3
InChIKeyGAJHXAQEORFQJJ-UHFFFAOYSA-N
XLogP7.86
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.68
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(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
benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
(5-benzoylperoxy-2,5-dimethylhexyl) benzenecarboperoxoate
CID 18463334
2-methylpentan-2-ylperoxy benzenecarboperoxoate
CID 150013958
tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428
tert-butylperoxy benzenecarboperoxoate
CID 19065300
3-ethylpentan-3-yl benzenecarboperoxoate
CID 101304466
2-methyldodecan-2-yloxy benzenecarboperoxoate
CID 174353000
3-ethylhexan-3-yl benzenecarboperoxoate
CID 101304467

Frequently Asked Questions

What is the IUPAC name of benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane?
The IUPAC name of benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane (CID 174814619) is benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane.
What is the SMILES notation for benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane?
The canonical SMILES for benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane is CC(C)(C)OO.CC(C)(CCC(C)(C)OOC(=O)c1ccccc1)OOC(=O)c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane?
The InChIKey is GAJHXAQEORFQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6.C6H6.C4H10O2/c1-21(2,27-25-19(23)17-11-7-5-8-12-17)15-16-22(3,4)28-26-20(24)18-13-9-6-10-14-18;1-2-4-6-5-3-1;1-4(2,3)6-5/h5-14H,15-16H2,1-4H3;1-6H;5H,1-3H3.
What are the key properties of benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane?
benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane has a molecular weight of 554.68 g/mol, XLogP of 7.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane is sourced from PubChem (CID 174814619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).