2-(2-tert-butylperoxycarbonylphenyl)peroxybenzenecarboperoxoic acid

C18H18O8 — CID 175607611

IUPAC2-(2-tert-butylperoxycarbonylphenyl)peroxybenzenecarboperoxoic acid
SMILESCC(C)(C)OOC(=O)c1ccccc1OOc1ccccc1C(=O)OO
InChIInChI=1S/C18H18O8/c1-18(2,3)26-25-17(20)13-9-5-7-11-15(13)24-23-14-10-6-4-8-12(14)16(19)22-21/h4-11,21H,1-3H3
InChIKeyIJQOPXLEDGIUMS-UHFFFAOYSA-N
MW362.33 g/mol
LogP3.58
Rot. Bonds6

About 2-(2-tert-butylperoxycarbonylphenyl)peroxybenzenecarboperoxoic acid

2-(2-tert-butylperoxycarbonylphenyl)peroxybenzenecarboperoxoic acid (PubChem CID 175607611) has the molecular formula C18H18O8 and a molecular weight of 362.33 g/mol. Its IUPAC name is 2-(2-tert-butylperoxycarbonylphenyl)peroxybenzenecarboperoxoic acid.

Molecular Properties

Compound Name2-(2-tert-butylperoxycarbonylphenyl)peroxybenzenecarboperoxoic acid
PubChem CID175607611
Molecular FormulaC18H18O8
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Name2-(2-tert-butylperoxycarbonylphenyl)peroxybenzenecarboperoxoic acid
SMILESCC(C)(C)OOC(=O)c1ccccc1OOc1ccccc1C(=O)OO
InChIInChI=1S/C18H18O8/c1-18(2,3)26-25-17(20)13-9-5-7-11-15(13)24-23-14-10-6-4-8-12(14)16(19)22-21/h4-11,21H,1-3H3
InChIKeyIJQOPXLEDGIUMS-UHFFFAOYSA-N
XLogP3.58
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 53.58
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

benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937
3-tert-butylperoxy-2-methylbenzenecarboperoxoic acid
CID 118524170
tert-butyl 2-propylbenzenecarboperoxoate
CID 175022160
tert-butyl 2-[4-(trifluoromethyl)phenyl]benzenecarboperoxoate
CID 174839382
2-ethoxybenzenecarboperoxoic acid
CID 22314606
2-tert-butylbenzene-1,3-dicarboperoxoic acid
CID 23043490
tert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate
CID 174629693
tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
[2-(methylcarbamoyloxy)benzoyl] 2-(methylcarbamoyloxy)benzenecarboperoxoate
CID 53245201
2-[(2-methylpropan-2-yl)oxy]benzamide
CID 23204949
tert-butyl benzenecarboperoxoate;dicyclohexyl benzene-1,2-dicarboxylate
CID 88691683
tert-butyl quinoxaline-2-carboperoxoate
CID 19977649

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylperoxycarbonylphenyl)peroxybenzenecarboperoxoic acid?
The IUPAC name of 2-(2-tert-butylperoxycarbonylphenyl)peroxybenzenecarboperoxoic acid (CID 175607611) is 2-(2-tert-butylperoxycarbonylphenyl)peroxybenzenecarboperoxoic acid.
What is the SMILES notation for 2-(2-tert-butylperoxycarbonylphenyl)peroxybenzenecarboperoxoic acid?
The canonical SMILES for 2-(2-tert-butylperoxycarbonylphenyl)peroxybenzenecarboperoxoic acid is CC(C)(C)OOC(=O)c1ccccc1OOc1ccccc1C(=O)OO.
What is the InChIKey of 2-(2-tert-butylperoxycarbonylphenyl)peroxybenzenecarboperoxoic acid?
The InChIKey is IJQOPXLEDGIUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O8/c1-18(2,3)26-25-17(20)13-9-5-7-11-15(13)24-23-14-10-6-4-8-12(14)16(19)22-21/h4-11,21H,1-3H3.
What are the key properties of 2-(2-tert-butylperoxycarbonylphenyl)peroxybenzenecarboperoxoic acid?
2-(2-tert-butylperoxycarbonylphenyl)peroxybenzenecarboperoxoic acid has a molecular weight of 362.33 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylperoxycarbonylphenyl)peroxybenzenecarboperoxoic acid is sourced from PubChem (CID 175607611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).