1-[2-(4-tert-butylbenzoyl)peroxyoctadecoxycarbonyloxy]octadecan-2-yl 4-tert-butylbenzenecarboperoxoate

C59H98O9 — CID 139901079

IUPAC1-[2-(4-tert-butylbenzoyl)peroxyoctadecoxycarbonyloxy]octadecan-2-yl 4-tert-butylbenzenecarboperoxoate
SMILESCCCCCCCCCCCCCCCCC(COC(=O)OCC(CCCCCCCCCCCCCCCC)OOC(=O)c1ccc(C(C)(C)C)cc1)OOC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C59H98O9/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-53(65-67-55(60)49-39-43-51(44-40-49)58(3,4)5)47-63-57(62)64-48-54(66-68-56(61)50-41-45-52(46-42-50)59(6,7)8)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h39-46,53-54H,9-38,47-48H2,1-8H3
InChIKeyDKSQOCWGUAEMCZ-UHFFFAOYSA-N
MW951.42 g/mol
LogP17.79
Rot. Bonds40

About 1-[2-(4-tert-butylbenzoyl)peroxyoctadecoxycarbonyloxy]octadecan-2-yl 4-tert-butylbenzenecarboperoxoate

1-[2-(4-tert-butylbenzoyl)peroxyoctadecoxycarbonyloxy]octadecan-2-yl 4-tert-butylbenzenecarboperoxoate (PubChem CID 139901079) has the molecular formula C59H98O9 and a molecular weight of 951.42 g/mol. Its IUPAC name is 1-[2-(4-tert-butylbenzoyl)peroxyoctadecoxycarbonyloxy]octadecan-2-yl 4-tert-butylbenzenecarboperoxoate.

Molecular Properties

Compound Name1-[2-(4-tert-butylbenzoyl)peroxyoctadecoxycarbonyloxy]octadecan-2-yl 4-tert-butylbenzenecarboperoxoate
PubChem CID139901079
Molecular FormulaC59H98O9
Molecular Weight951.42 g/mol
Exact Mass950.72
IUPAC Name1-[2-(4-tert-butylbenzoyl)peroxyoctadecoxycarbonyloxy]octadecan-2-yl 4-tert-butylbenzenecarboperoxoate
SMILESCCCCCCCCCCCCCCCCC(COC(=O)OCC(CCCCCCCCCCCCCCCC)OOC(=O)c1ccc(C(C)(C)C)cc1)OOC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C59H98O9/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-53(65-67-55(60)49-39-43-51(44-40-49)58(3,4)5)47-63-57(62)64-48-54(66-68-56(61)50-41-45-52(46-42-50)59(6,7)8)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h39-46,53-54H,9-38,47-48H2,1-8H3
InChIKeyDKSQOCWGUAEMCZ-UHFFFAOYSA-N
XLogP17.79
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.42
LogP ≤ 517.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

octan-2-yl 4-tert-butylbenzenecarboperoxoate
CID 173266684
5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate
CID 141373807
tridecyl 4-tert-butylbenzoate
CID 91724016
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
CID 173267169
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906
N-(1-amino-1-oxooctan-2-yl)-4-tert-butylbenzamide
CID 70883939
1,1,1-trifluorodecan-2-yl 4-(4-hydroxyphenyl)benzenecarboperoxoate
CID 139613785
2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate
CID 21302043
1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate
CID 139901176
1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate
CID 139901170
1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate
CID 139901080

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylbenzoyl)peroxyoctadecoxycarbonyloxy]octadecan-2-yl 4-tert-butylbenzenecarboperoxoate?
The IUPAC name of 1-[2-(4-tert-butylbenzoyl)peroxyoctadecoxycarbonyloxy]octadecan-2-yl 4-tert-butylbenzenecarboperoxoate (CID 139901079) is 1-[2-(4-tert-butylbenzoyl)peroxyoctadecoxycarbonyloxy]octadecan-2-yl 4-tert-butylbenzenecarboperoxoate.
What is the SMILES notation for 1-[2-(4-tert-butylbenzoyl)peroxyoctadecoxycarbonyloxy]octadecan-2-yl 4-tert-butylbenzenecarboperoxoate?
The canonical SMILES for 1-[2-(4-tert-butylbenzoyl)peroxyoctadecoxycarbonyloxy]octadecan-2-yl 4-tert-butylbenzenecarboperoxoate is CCCCCCCCCCCCCCCCC(COC(=O)OCC(CCCCCCCCCCCCCCCC)OOC(=O)c1ccc(C(C)(C)C)cc1)OOC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[2-(4-tert-butylbenzoyl)peroxyoctadecoxycarbonyloxy]octadecan-2-yl 4-tert-butylbenzenecarboperoxoate?
The InChIKey is DKSQOCWGUAEMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H98O9/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-53(65-67-55(60)49-39-43-51(44-40-49)58(3,4)5)47-63-57(62)64-48-54(66-68-56(61)50-41-45-52(46-42-50)59(6,7)8)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h39-46,53-54H,9-38,47-48H2,1-8H3.
What are the key properties of 1-[2-(4-tert-butylbenzoyl)peroxyoctadecoxycarbonyloxy]octadecan-2-yl 4-tert-butylbenzenecarboperoxoate?
1-[2-(4-tert-butylbenzoyl)peroxyoctadecoxycarbonyloxy]octadecan-2-yl 4-tert-butylbenzenecarboperoxoate has a molecular weight of 951.42 g/mol, XLogP of 17.79, 40 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylbenzoyl)peroxyoctadecoxycarbonyloxy]octadecan-2-yl 4-tert-butylbenzenecarboperoxoate is sourced from PubChem (CID 139901079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).