1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate

C26H34O6 — CID 173267169

IUPAC1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
SMILESCCCCCCCC(OOC(=O)c1ccc(CC)cc1)OOC(=O)c1ccc(CC)cc1
InChIInChI=1S/C26H34O6/c1-4-7-8-9-10-11-24(29-31-25(27)22-16-12-20(5-2)13-17-22)30-32-26(28)23-18-14-21(6-3)15-19-23/h12-19,24H,4-11H2,1-3H3
InChIKeyHMVIDNVCHSNNKB-UHFFFAOYSA-N
MW442.55 g/mol
LogP6.38
Rot. Bonds14

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

1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate (PubChem CID 173267169) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is 1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate.

Molecular Properties

Compound Name1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
PubChem CID173267169
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
SMILESCCCCCCCC(OOC(=O)c1ccc(CC)cc1)OOC(=O)c1ccc(CC)cc1
InChIInChI=1S/C26H34O6/c1-4-7-8-9-10-11-24(29-31-25(27)22-16-12-20(5-2)13-17-22)30-32-26(28)23-18-14-21(6-3)15-19-23/h12-19,24H,4-11H2,1-3H3
InChIKeyHMVIDNVCHSNNKB-UHFFFAOYSA-N
XLogP6.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)peroxypentyl 4-ethylbenzenecarboperoxoate
CID 173266370
1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate
CID 139901176
1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate
CID 173265747
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate
CID 139901080
1-(4-trimethylsilylbenzoyl)peroxyhexyl 4-trimethylsilylbenzenecarboperoxoate
CID 173266501
1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate
CID 173266577
[1-(4-hexylbenzoyl)peroxy-3-propoxypropyl] 4-hexylbenzenecarboperoxoate
CID 173266296
1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate
CID 173267245
1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate
CID 139901170
1-(3,5-dimethoxybenzoyl)peroxydodecyl 3,5-dimethoxybenzenecarboperoxoate
CID 173266087
propan-2-yl 4-ethylbenzenecarboperoxoate
CID 173268012

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate?
The IUPAC name of 1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate (CID 173267169) is 1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate.
What is the SMILES notation for 1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate?
The canonical SMILES for 1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate is CCCCCCCC(OOC(=O)c1ccc(CC)cc1)OOC(=O)c1ccc(CC)cc1.
What is the InChIKey of 1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate?
The InChIKey is HMVIDNVCHSNNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O6/c1-4-7-8-9-10-11-24(29-31-25(27)22-16-12-20(5-2)13-17-22)30-32-26(28)23-18-14-21(6-3)15-19-23/h12-19,24H,4-11H2,1-3H3.
What are the key properties of 1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate?
1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate has a molecular weight of 442.55 g/mol, XLogP of 6.38, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate is sourced from PubChem (CID 173267169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).