[1-(4-ethylbenzoyl)peroxy-2,2-dimethylpropyl] 4-ethylbenzenecarboperoxoate

C23H28O6 — CID 173266680

IUPAC[1-(4-ethylbenzoyl)peroxy-2,2-dimethylpropyl] 4-ethylbenzenecarboperoxoate
SMILESCCc1ccc(C(=O)OOC(OOC(=O)c2ccc(CC)cc2)C(C)(C)C)cc1
InChIInChI=1S/C23H28O6/c1-6-16-8-12-18(13-9-16)20(24)26-28-22(23(3,4)5)29-27-21(25)19-14-10-17(7-2)11-15-19/h8-15,22H,6-7H2,1-5H3
InChIKeyPKPXTLVWQFOHHS-UHFFFAOYSA-N
MW400.47 g/mol
LogP5.06
Rot. Bonds8

About [1-(4-ethylbenzoyl)peroxy-2,2-dimethylpropyl] 4-ethylbenzenecarboperoxoate

[1-(4-ethylbenzoyl)peroxy-2,2-dimethylpropyl] 4-ethylbenzenecarboperoxoate (PubChem CID 173266680) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is [1-(4-ethylbenzoyl)peroxy-2,2-dimethylpropyl] 4-ethylbenzenecarboperoxoate.

Molecular Properties

Compound Name[1-(4-ethylbenzoyl)peroxy-2,2-dimethylpropyl] 4-ethylbenzenecarboperoxoate
PubChem CID173266680
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name[1-(4-ethylbenzoyl)peroxy-2,2-dimethylpropyl] 4-ethylbenzenecarboperoxoate
SMILESCCc1ccc(C(=O)OOC(OOC(=O)c2ccc(CC)cc2)C(C)(C)C)cc1
InChIInChI=1S/C23H28O6/c1-6-16-8-12-18(13-9-16)20(24)26-28-22(23(3,4)5)29-27-21(25)19-14-10-17(7-2)11-15-19/h8-15,22H,6-7H2,1-5H3
InChIKeyPKPXTLVWQFOHHS-UHFFFAOYSA-N
XLogP5.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-ethylbenzenecarboperoxoate
CID 173268012
1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-ethylbenzenecarboperoxoate
CID 173268003
1-[1-(4-ethylbenzoyl)peroxyethoxycarbonyloxy]ethyl 4-ethylbenzenecarboperoxoate
CID 139901182
1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate
CID 173266370
1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
CID 173267169
[2-methyl-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate
CID 173265903
[2-ethyl-2-methyl-1-(4-trimethylsilylbenzoyl)peroxybutyl] 4-trimethylsilylbenzenecarboperoxoate
CID 173267240
propan-2-yl 4-ethylbenzoate
CID 583760
1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate
CID 139901176
[tert-butyl(dimethyl)silyl] 4-ethylbenzoate
CID 91752604
4-ethylbenzoic acid;formaldehyde
CID 155718391
cyclopentyl 4-ethylbenzenecarboperoxoate
CID 173266151

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylbenzoyl)peroxy-2,2-dimethylpropyl] 4-ethylbenzenecarboperoxoate?
The IUPAC name of [1-(4-ethylbenzoyl)peroxy-2,2-dimethylpropyl] 4-ethylbenzenecarboperoxoate (CID 173266680) is [1-(4-ethylbenzoyl)peroxy-2,2-dimethylpropyl] 4-ethylbenzenecarboperoxoate.
What is the SMILES notation for [1-(4-ethylbenzoyl)peroxy-2,2-dimethylpropyl] 4-ethylbenzenecarboperoxoate?
The canonical SMILES for [1-(4-ethylbenzoyl)peroxy-2,2-dimethylpropyl] 4-ethylbenzenecarboperoxoate is CCc1ccc(C(=O)OOC(OOC(=O)c2ccc(CC)cc2)C(C)(C)C)cc1.
What is the InChIKey of [1-(4-ethylbenzoyl)peroxy-2,2-dimethylpropyl] 4-ethylbenzenecarboperoxoate?
The InChIKey is PKPXTLVWQFOHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6/c1-6-16-8-12-18(13-9-16)20(24)26-28-22(23(3,4)5)29-27-21(25)19-14-10-17(7-2)11-15-19/h8-15,22H,6-7H2,1-5H3.
What are the key properties of [1-(4-ethylbenzoyl)peroxy-2,2-dimethylpropyl] 4-ethylbenzenecarboperoxoate?
[1-(4-ethylbenzoyl)peroxy-2,2-dimethylpropyl] 4-ethylbenzenecarboperoxoate has a molecular weight of 400.47 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylbenzoyl)peroxy-2,2-dimethylpropyl] 4-ethylbenzenecarboperoxoate is sourced from PubChem (CID 173266680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).