tert-butyl benzenecarboperoxoate;dicyclohexyl benzene-1,2-dicarboxylate

C31H40O7 — CID 88691683

IUPACtert-butyl benzenecarboperoxoate;dicyclohexyl benzene-1,2-dicarboxylate
SMILESCC(C)(C)OOC(=O)c1ccccc1.O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1
InChIInChI=1S/C20H26O4.C11H14O3/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16;1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h7-8,13-16H,1-6,9-12H2;4-8H,1-3H3
InChIKeyFQYGDDIEJVPHJZ-UHFFFAOYSA-N
MW524.65 g/mol
LogP7.24
Rot. Bonds6

About tert-butyl benzenecarboperoxoate;dicyclohexyl benzene-1,2-dicarboxylate

tert-butyl benzenecarboperoxoate;dicyclohexyl benzene-1,2-dicarboxylate (PubChem CID 88691683) has the molecular formula C31H40O7 and a molecular weight of 524.65 g/mol. Its IUPAC name is tert-butyl benzenecarboperoxoate;dicyclohexyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Nametert-butyl benzenecarboperoxoate;dicyclohexyl benzene-1,2-dicarboxylate
PubChem CID88691683
Molecular FormulaC31H40O7
Molecular Weight524.65 g/mol
Exact Mass524.28
IUPAC Nametert-butyl benzenecarboperoxoate;dicyclohexyl benzene-1,2-dicarboxylate
SMILESCC(C)(C)OOC(=O)c1ccccc1.O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1
InChIInChI=1S/C20H26O4.C11H14O3/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16;1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h7-8,13-16H,1-6,9-12H2;4-8H,1-3H3
InChIKeyFQYGDDIEJVPHJZ-UHFFFAOYSA-N
XLogP7.24
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 57.24
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

dicyclohexyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane
CID 67920128
dicyclohexyl benzene-1,2-dicarboxylate;methane
CID 160634913
cyclohexyl benzenecarboperoxoate
CID 154097275
benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937
tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6423695
cyclohexyl 2-aminobenzoate
CID 24510
(4-cyclohexylcyclohexyl) benzoate
CID 20686453
[4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate
CID 20724189
cyclohexyl 2-(methylamino)benzoate
CID 61278808
cyclohexyl 2-(trifluoromethyl)benzoate
CID 599398

Frequently Asked Questions

What is the IUPAC name of tert-butyl benzenecarboperoxoate;dicyclohexyl benzene-1,2-dicarboxylate?
The IUPAC name of tert-butyl benzenecarboperoxoate;dicyclohexyl benzene-1,2-dicarboxylate (CID 88691683) is tert-butyl benzenecarboperoxoate;dicyclohexyl benzene-1,2-dicarboxylate.
What is the SMILES notation for tert-butyl benzenecarboperoxoate;dicyclohexyl benzene-1,2-dicarboxylate?
The canonical SMILES for tert-butyl benzenecarboperoxoate;dicyclohexyl benzene-1,2-dicarboxylate is CC(C)(C)OOC(=O)c1ccccc1.O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1.
What is the InChIKey of tert-butyl benzenecarboperoxoate;dicyclohexyl benzene-1,2-dicarboxylate?
The InChIKey is FQYGDDIEJVPHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4.C11H14O3/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16;1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h7-8,13-16H,1-6,9-12H2;4-8H,1-3H3.
What are the key properties of tert-butyl benzenecarboperoxoate;dicyclohexyl benzene-1,2-dicarboxylate?
tert-butyl benzenecarboperoxoate;dicyclohexyl benzene-1,2-dicarboxylate has a molecular weight of 524.65 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl benzenecarboperoxoate;dicyclohexyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 88691683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).