(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one

C26H34O7 — CID 163527155

IUPAC(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one
SMILESCC(C)(CCC(C)(C)OOC(=O)c1ccccc1)OOC(=O)c1ccccc1.CCC(C)=O
InChIInChI=1S/C22H26O6.C4H8O/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;1-3-4(2)5/h5-14H,15-16H2,1-4H3;3H2,1-2H3
InChIKeyDPTLWGLITZNGJU-UHFFFAOYSA-N
MW458.55 g/mol
LogP5.89
Rot. Bonds10

About (5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one

(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one (PubChem CID 163527155) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is (5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one.

Molecular Properties

Compound Name(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one
PubChem CID163527155
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Name(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one
SMILESCC(C)(CCC(C)(C)OOC(=O)c1ccccc1)OOC(=O)c1ccccc1.CCC(C)=O
InChIInChI=1S/C22H26O6.C4H8O/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;1-3-4(2)5/h5-14H,15-16H2,1-4H3;3H2,1-2H3
InChIKeyDPTLWGLITZNGJU-UHFFFAOYSA-N
XLogP5.89
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.89
H-Bond Donors ≤ 50
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

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
2-methylpentan-2-ylperoxy benzenecarboperoxoate
CID 150013958
3-ethylpentan-3-yl benzenecarboperoxoate
CID 101304466
(5-benzoylperoxy-2,5-dimethylhexyl) benzenecarboperoxoate
CID 18463334
2-methyldodecan-2-yloxy benzenecarboperoxoate
CID 174353000
butane;2-phenylpropan-2-yl benzenecarboperoxoate
CID 174772868
3-ethylhexan-3-yl benzenecarboperoxoate
CID 101304467
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
tert-butylperoxy benzenecarboperoxoate
CID 19065300
tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937

Frequently Asked Questions

What is the IUPAC name of (5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one?
The IUPAC name of (5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one (CID 163527155) is (5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one.
What is the SMILES notation for (5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one?
The canonical SMILES for (5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one is CC(C)(CCC(C)(C)OOC(=O)c1ccccc1)OOC(=O)c1ccccc1.CCC(C)=O.
What is the InChIKey of (5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one?
The InChIKey is DPTLWGLITZNGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6.C4H8O/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;1-3-4(2)5/h5-14H,15-16H2,1-4H3;3H2,1-2H3.
What are the key properties of (5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one?
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one has a molecular weight of 458.55 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one is sourced from PubChem (CID 163527155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).