1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate

C23H28O6 — CID 173266370

IUPAC1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate
SMILESCCCCC(OOC(=O)c1ccc(CC)cc1)OOC(=O)c1ccc(CC)cc1
InChIInChI=1S/C23H28O6/c1-4-7-8-21(26-28-22(24)19-13-9-17(5-2)10-14-19)27-29-23(25)20-15-11-18(6-3)12-16-20/h9-16,21H,4-8H2,1-3H3
InChIKeyRIHLCYPQZRVZHJ-UHFFFAOYSA-N
MW400.47 g/mol
LogP5.20
Rot. Bonds11

About 1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate

1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate (PubChem CID 173266370) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is 1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate.

Molecular Properties

Compound Name1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate
PubChem CID173266370
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate
SMILESCCCCC(OOC(=O)c1ccc(CC)cc1)OOC(=O)c1ccc(CC)cc1
InChIInChI=1S/C23H28O6/c1-4-7-8-21(26-28-22(24)19-13-9-17(5-2)10-14-19)27-29-23(25)20-15-11-18(6-3)12-16-20/h9-16,21H,4-8H2,1-3H3
InChIKeyRIHLCYPQZRVZHJ-UHFFFAOYSA-N
XLogP5.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 55.20
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

1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
CID 173267169
1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate
CID 173265747
1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate
CID 173266577
1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate
CID 139901176
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
1-(3,4-dimethylbenzoyl)peroxypentyl 3,4-dimethylbenzenecarboperoxoate
CID 173266967
1-(4-trimethylsilylbenzoyl)peroxyhexyl 4-trimethylsilylbenzenecarboperoxoate
CID 173266501
1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate
CID 139901080
propan-2-yl 4-ethylbenzenecarboperoxoate
CID 173268012
1-(3,5-dimethylbenzoyl)peroxypentyl 3,5-dimethylbenzenecarboperoxoate
CID 173266234
[1-(4-hexylbenzoyl)peroxy-3-propoxypropyl] 4-hexylbenzenecarboperoxoate
CID 173266296
[3-propoxy-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate
CID 173267585

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate?
The IUPAC name of 1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate (CID 173266370) is 1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate.
What is the SMILES notation for 1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate?
The canonical SMILES for 1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate is CCCCC(OOC(=O)c1ccc(CC)cc1)OOC(=O)c1ccc(CC)cc1.
What is the InChIKey of 1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate?
The InChIKey is RIHLCYPQZRVZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6/c1-4-7-8-21(26-28-22(24)19-13-9-17(5-2)10-14-19)27-29-23(25)20-15-11-18(6-3)12-16-20/h9-16,21H,4-8H2,1-3H3.
What are the key properties of 1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate?
1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate has a molecular weight of 400.47 g/mol, XLogP of 5.20, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate is sourced from PubChem (CID 173266370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).