1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate

C57H94O9 — CID 139901080

IUPAC1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate
SMILESCCCCCCCCCCCCCCCC(OOC(=O)c1ccc(CCCCC)cc1)OC(=O)OC(CCCCCCCCCCCCCCC)OOC(=O)c1ccc(CCCCC)cc1
InChIInChI=1S/C57H94O9/c1-5-9-13-15-17-19-21-23-25-27-29-31-35-39-53(63-65-55(58)51-45-41-49(42-46-51)37-33-11-7-3)61-57(60)62-54(40-36-32-30-28-26-24-22-20-18-16-14-10-6-2)64-66-56(59)52-47-43-50(44-48-52)38-34-12-8-4/h41-48,53-54H,5-40H2,1-4H3
InChIKeyLJJNBCHCQKZXHX-UHFFFAOYSA-N
MW923.37 g/mol
LogP17.80
Rot. Bonds44

About 1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate

1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate (PubChem CID 139901080) has the molecular formula C57H94O9 and a molecular weight of 923.37 g/mol. Its IUPAC name is 1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate.

Molecular Properties

Compound Name1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate
PubChem CID139901080
Molecular FormulaC57H94O9
Molecular Weight923.37 g/mol
Exact Mass922.69
IUPAC Name1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate
SMILESCCCCCCCCCCCCCCCC(OOC(=O)c1ccc(CCCCC)cc1)OC(=O)OC(CCCCCCCCCCCCCCC)OOC(=O)c1ccc(CCCCC)cc1
InChIInChI=1S/C57H94O9/c1-5-9-13-15-17-19-21-23-25-27-29-31-35-39-53(63-65-55(58)51-45-41-49(42-46-51)37-33-11-7-3)61-57(60)62-54(40-36-32-30-28-26-24-22-20-18-16-14-10-6-2)64-66-56(59)52-47-43-50(44-48-52)38-34-12-8-4/h41-48,53-54H,5-40H2,1-4H3
InChIKeyLJJNBCHCQKZXHX-UHFFFAOYSA-N
XLogP17.80
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds44
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.37
LogP ≤ 517.80
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-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate
CID 139901176
1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate
CID 173265747
1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate
CID 139901170
1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
CID 173267169
[1-(4-hexylbenzoyl)peroxy-3-propoxypropyl] 4-hexylbenzenecarboperoxoate
CID 173266296
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate
CID 173266370
1-[1-(2,4-dimethylbenzoyl)peroxydecoxycarbonyloxy]decyl 2,4-dimethylbenzenecarboperoxoate
CID 139901183
1-(4-trimethylsilylbenzoyl)peroxyhexyl 4-trimethylsilylbenzenecarboperoxoate
CID 173266501
3-methylbutan-2-yl 4-decylbenzoate
CID 58097056
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
ethyl 4-octylbenzoate
CID 19591720

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate?
The IUPAC name of 1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate (CID 139901080) is 1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate.
What is the SMILES notation for 1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate?
The canonical SMILES for 1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate is CCCCCCCCCCCCCCCC(OOC(=O)c1ccc(CCCCC)cc1)OC(=O)OC(CCCCCCCCCCCCCCC)OOC(=O)c1ccc(CCCCC)cc1.
What is the InChIKey of 1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate?
The InChIKey is LJJNBCHCQKZXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H94O9/c1-5-9-13-15-17-19-21-23-25-27-29-31-35-39-53(63-65-55(58)51-45-41-49(42-46-51)37-33-11-7-3)61-57(60)62-54(40-36-32-30-28-26-24-22-20-18-16-14-10-6-2)64-66-56(59)52-47-43-50(44-48-52)38-34-12-8-4/h41-48,53-54H,5-40H2,1-4H3.
What are the key properties of 1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate?
1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate has a molecular weight of 923.37 g/mol, XLogP of 17.80, 44 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate is sourced from PubChem (CID 139901080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).