(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane

C38H60O10 — CID 21188236

IUPAC(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane
SMILESCC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C.CC(C)(CCC(C)(C)OOC(=O)c1ccccc1)OOC(=O)c1ccccc1
InChIInChI=1S/C22H26O6.C16H34O4/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;1-13(2,3)17-19-15(7,8)11-12-16(9,10)20-18-14(4,5)6/h5-14H,15-16H2,1-4H3;11-12H2,1-10H3
InChIKeyNKGMIMQFAWCCAE-UHFFFAOYSA-N
MW676.89 g/mol
LogP9.72
Rot. Bonds16

About (5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane

(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane (PubChem CID 21188236) has the molecular formula C38H60O10 and a molecular weight of 676.89 g/mol. Its IUPAC name is (5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane.

Molecular Properties

Compound Name(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane
PubChem CID21188236
Molecular FormulaC38H60O10
Molecular Weight676.89 g/mol
Exact Mass676.42
IUPAC Name(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane
SMILESCC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C.CC(C)(CCC(C)(C)OOC(=O)c1ccccc1)OOC(=O)c1ccccc1
InChIInChI=1S/C22H26O6.C16H34O4/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;1-13(2,3)17-19-15(7,8)11-12-16(9,10)20-18-14(4,5)6/h5-14H,15-16H2,1-4H3;11-12H2,1-10H3
InChIKeyNKGMIMQFAWCCAE-UHFFFAOYSA-N
XLogP9.72
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.89
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane with MolForge

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Launch Full Analysis

Related Compounds

benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane
CID 174814619
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one
CID 163527155
tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937
tert-butylperoxy benzenecarboperoxoate
CID 19065300
(5-benzoylperoxy-2,5-dimethylhexyl) benzenecarboperoxoate
CID 18463334
2-methylpentan-2-ylperoxy benzenecarboperoxoate
CID 150013958
3-ethylpentan-3-yl benzenecarboperoxoate
CID 101304466
tert-butyl benzenecarboperoxoate;ethyl 3,3-bis(2-methylbutan-2-ylperoxy)butanoate
CID 90123365
2-methyldodecan-2-yloxy benzenecarboperoxoate
CID 174353000
3-ethylhexan-3-yl benzenecarboperoxoate
CID 101304467

Frequently Asked Questions

What is the IUPAC name of (5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane?
The IUPAC name of (5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane (CID 21188236) is (5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane.
What is the SMILES notation for (5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane?
The canonical SMILES for (5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane is CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C.CC(C)(CCC(C)(C)OOC(=O)c1ccccc1)OOC(=O)c1ccccc1.
What is the InChIKey of (5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane?
The InChIKey is NKGMIMQFAWCCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6.C16H34O4/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;1-13(2,3)17-19-15(7,8)11-12-16(9,10)20-18-14(4,5)6/h5-14H,15-16H2,1-4H3;11-12H2,1-10H3.
What are the key properties of (5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane?
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane has a molecular weight of 676.89 g/mol, XLogP of 9.72, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane is sourced from PubChem (CID 21188236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).