[2-(4-tert-butylbenzoyl)peroxy-2,5-dimethylcyclohexyl] 4-tert-butylbenzenecarboperoxoate

C30H40O6 — CID 173265570

IUPAC[2-(4-tert-butylbenzoyl)peroxy-2,5-dimethylcyclohexyl] 4-tert-butylbenzenecarboperoxoate
SMILESCC1CCC(C)(OOC(=O)c2ccc(C(C)(C)C)cc2)C(OOC(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C30H40O6/c1-20-17-18-30(8,36-35-27(32)22-11-15-24(16-12-22)29(5,6)7)25(19-20)33-34-26(31)21-9-13-23(14-10-21)28(2,3)4/h9-16,20,25H,17-19H2,1-8H3
InChIKeyCEKKEBUZCZVDKY-UHFFFAOYSA-N
MW496.64 g/mol
LogP7.11
Rot. Bonds6

About [2-(4-tert-butylbenzoyl)peroxy-2,5-dimethylcyclohexyl] 4-tert-butylbenzenecarboperoxoate

[2-(4-tert-butylbenzoyl)peroxy-2,5-dimethylcyclohexyl] 4-tert-butylbenzenecarboperoxoate (PubChem CID 173265570) has the molecular formula C30H40O6 and a molecular weight of 496.64 g/mol. Its IUPAC name is [2-(4-tert-butylbenzoyl)peroxy-2,5-dimethylcyclohexyl] 4-tert-butylbenzenecarboperoxoate.

Molecular Properties

Compound Name[2-(4-tert-butylbenzoyl)peroxy-2,5-dimethylcyclohexyl] 4-tert-butylbenzenecarboperoxoate
PubChem CID173265570
Molecular FormulaC30H40O6
Molecular Weight496.64 g/mol
Exact Mass496.28
IUPAC Name[2-(4-tert-butylbenzoyl)peroxy-2,5-dimethylcyclohexyl] 4-tert-butylbenzenecarboperoxoate
SMILESCC1CCC(C)(OOC(=O)c2ccc(C(C)(C)C)cc2)C(OOC(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C30H40O6/c1-20-17-18-30(8,36-35-27(32)22-11-15-24(16-12-22)29(5,6)7)25(19-20)33-34-26(31)21-9-13-23(14-10-21)28(2,3)4/h9-16,20,25H,17-19H2,1-8H3
InChIKeyCEKKEBUZCZVDKY-UHFFFAOYSA-N
XLogP7.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 57.11
H-Bond Donors ≤ 50
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

[2,5-dimethyl-2-(4-trimethylsilylbenzoyl)peroxycyclohexyl] 4-trimethylsilylbenzenecarboperoxoate
CID 173266153
[2,5-dimethyl-2-(3-phenylbenzoyl)peroxycyclohexyl] 3-phenylbenzenecarboperoxoate
CID 173267930
(2,5-dimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
CID 173265879
(4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
CID 173266059
(3,3,5-trimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
CID 173265224
[2-(4-tert-butylbenzoyl)peroxycyclohexyl] 4-tert-butylbenzenecarboperoxoate
CID 173266514
cyclohexyl 4-tert-butylbenzenecarboperoxoate
CID 173267759
(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) benzenecarboperoxoate
CID 91997093
phosphono 4-tert-butylbenzenecarboperoxoate
CID 162716702
(4-tert-butylphenyl)-(2,2-dimethylcyclohexyl)methanone
CID 107176238
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
(2,5-dimethylcyclohexyl) benzenecarboperoxoate
CID 173267202

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylbenzoyl)peroxy-2,5-dimethylcyclohexyl] 4-tert-butylbenzenecarboperoxoate?
The IUPAC name of [2-(4-tert-butylbenzoyl)peroxy-2,5-dimethylcyclohexyl] 4-tert-butylbenzenecarboperoxoate (CID 173265570) is [2-(4-tert-butylbenzoyl)peroxy-2,5-dimethylcyclohexyl] 4-tert-butylbenzenecarboperoxoate.
What is the SMILES notation for [2-(4-tert-butylbenzoyl)peroxy-2,5-dimethylcyclohexyl] 4-tert-butylbenzenecarboperoxoate?
The canonical SMILES for [2-(4-tert-butylbenzoyl)peroxy-2,5-dimethylcyclohexyl] 4-tert-butylbenzenecarboperoxoate is CC1CCC(C)(OOC(=O)c2ccc(C(C)(C)C)cc2)C(OOC(=O)c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of [2-(4-tert-butylbenzoyl)peroxy-2,5-dimethylcyclohexyl] 4-tert-butylbenzenecarboperoxoate?
The InChIKey is CEKKEBUZCZVDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O6/c1-20-17-18-30(8,36-35-27(32)22-11-15-24(16-12-22)29(5,6)7)25(19-20)33-34-26(31)21-9-13-23(14-10-21)28(2,3)4/h9-16,20,25H,17-19H2,1-8H3.
What are the key properties of [2-(4-tert-butylbenzoyl)peroxy-2,5-dimethylcyclohexyl] 4-tert-butylbenzenecarboperoxoate?
[2-(4-tert-butylbenzoyl)peroxy-2,5-dimethylcyclohexyl] 4-tert-butylbenzenecarboperoxoate has a molecular weight of 496.64 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylbenzoyl)peroxy-2,5-dimethylcyclohexyl] 4-tert-butylbenzenecarboperoxoate is sourced from PubChem (CID 173265570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).