benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate

C18H20O6 — CID 87085937

IUPACbenzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccccc1.O=C(OO)c1ccccc1
InChIInChI=1S/C11H14O3.C7H6O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9;8-7(10-9)6-4-2-1-3-5-6/h4-8H,1-3H3;1-5,9H
InChIKeyRSKFZGHMRUTWOS-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.89
Rot. Bonds3

About benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate

benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate (PubChem CID 87085937) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate.

Molecular Properties

Compound Namebenzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
PubChem CID87085937
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Namebenzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccccc1.O=C(OO)c1ccccc1
InChIInChI=1S/C11H14O3.C7H6O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9;8-7(10-9)6-4-2-1-3-5-6/h4-8H,1-3H3;1-5,9H
InChIKeyRSKFZGHMRUTWOS-UHFFFAOYSA-N
XLogP3.89
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate
CID 87835991
tert-butylperoxy benzenecarboperoxoate
CID 19065300
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane
CID 21188236
benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane
CID 174814619
magnesium;benzenecarboperoxoic acid;hydride;hexahydrate
CID 174404626
benzenecarboperoxoic acid;propane
CID 87106834
tert-butyl benzenecarboperoxoate;dicyclohexyl benzene-1,2-dicarboxylate
CID 88691683
2-(2-tert-butylperoxycarbonylphenyl)peroxybenzenecarboperoxoic acid
CID 175607611
(2-methylpropan-2-yl)oxy benzenecarboperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174533693
3-ethylpentan-3-yl benzenecarboperoxoate
CID 101304466

Frequently Asked Questions

What is the IUPAC name of benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate?
The IUPAC name of benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate (CID 87085937) is benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate.
What is the SMILES notation for benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate?
The canonical SMILES for benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate is CC(C)(C)OOC(=O)c1ccccc1.O=C(OO)c1ccccc1.
What is the InChIKey of benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate?
The InChIKey is RSKFZGHMRUTWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3.C7H6O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9;8-7(10-9)6-4-2-1-3-5-6/h4-8H,1-3H3;1-5,9H.
What are the key properties of benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate?
benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate has a molecular weight of 332.35 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate is sourced from PubChem (CID 87085937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).