1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate

C51H82O9 — CID 139901176

IUPAC1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate
SMILESCCCCCCCCCCCCCCCC(OOC(=O)c1ccc(CC)cc1)OC(=O)OC(CCCCCCCCCCCCCCC)OOC(=O)c1ccc(CC)cc1
InChIInChI=1S/C51H82O9/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-47(57-59-49(52)45-39-35-43(7-3)36-40-45)55-51(54)56-48(58-60-50(53)46-41-37-44(8-4)38-42-46)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h35-42,47-48H,5-34H2,1-4H3
InChIKeyMRZSWJJVJKFUND-UHFFFAOYSA-N
MW839.21 g/mol
LogP15.46
Rot. Bonds38

About 1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate

1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate (PubChem CID 139901176) has the molecular formula C51H82O9 and a molecular weight of 839.21 g/mol. Its IUPAC name is 1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate.

Molecular Properties

Compound Name1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate
PubChem CID139901176
Molecular FormulaC51H82O9
Molecular Weight839.21 g/mol
Exact Mass838.60
IUPAC Name1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate
SMILESCCCCCCCCCCCCCCCC(OOC(=O)c1ccc(CC)cc1)OC(=O)OC(CCCCCCCCCCCCCCC)OOC(=O)c1ccc(CC)cc1
InChIInChI=1S/C51H82O9/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-47(57-59-49(52)45-39-35-43(7-3)36-40-45)55-51(54)56-48(58-60-50(53)46-41-37-44(8-4)38-42-46)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h35-42,47-48H,5-34H2,1-4H3
InChIKeyMRZSWJJVJKFUND-UHFFFAOYSA-N
XLogP15.46
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds38
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.21
LogP ≤ 515.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate
CID 139901080
1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
CID 173267169
1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate
CID 139901170
1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate
CID 173266370
1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate
CID 173265747
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
1-[1-(2,4-dimethylbenzoyl)peroxydecoxycarbonyloxy]decyl 2,4-dimethylbenzenecarboperoxoate
CID 139901183
1-[1-(4-ethylbenzoyl)peroxyethoxycarbonyloxy]ethyl 4-ethylbenzenecarboperoxoate
CID 139901182
1-(4-trimethylsilylbenzoyl)peroxyhexyl 4-trimethylsilylbenzenecarboperoxoate
CID 173266501
[1-(4-hexylbenzoyl)peroxy-3-propoxypropyl] 4-hexylbenzenecarboperoxoate
CID 173266296
1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate
CID 173266577
1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate
CID 173267245

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate?
The IUPAC name of 1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate (CID 139901176) is 1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate.
What is the SMILES notation for 1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate?
The canonical SMILES for 1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate is CCCCCCCCCCCCCCCC(OOC(=O)c1ccc(CC)cc1)OC(=O)OC(CCCCCCCCCCCCCCC)OOC(=O)c1ccc(CC)cc1.
What is the InChIKey of 1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate?
The InChIKey is MRZSWJJVJKFUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H82O9/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-47(57-59-49(52)45-39-35-43(7-3)36-40-45)55-51(54)56-48(58-60-50(53)46-41-37-44(8-4)38-42-46)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h35-42,47-48H,5-34H2,1-4H3.
What are the key properties of 1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate?
1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate has a molecular weight of 839.21 g/mol, XLogP of 15.46, 38 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate is sourced from PubChem (CID 139901176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).