1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate

C49H78O11 — CID 139901170

IUPAC1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate
SMILESCCCCCCCCCCCCCCCC(OOC(=O)c1ccc(OC)cc1)OC(=O)OC(CCCCCCCCCCCCCCC)OOC(=O)c1ccc(OC)cc1
InChIInChI=1S/C49H78O11/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-45(57-59-47(50)41-33-37-43(53-3)38-34-41)55-49(52)56-46(58-60-48(51)42-35-39-44(54-4)40-36-42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-40,45-46H,5-32H2,1-4H3
InChIKeyRKEVNXDCZJGOFO-UHFFFAOYSA-N
MW843.15 g/mol
LogP14.35
Rot. Bonds38

About 1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate

1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate (PubChem CID 139901170) has the molecular formula C49H78O11 and a molecular weight of 843.15 g/mol. Its IUPAC name is 1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate.

Molecular Properties

Compound Name1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate
PubChem CID139901170
Molecular FormulaC49H78O11
Molecular Weight843.15 g/mol
Exact Mass842.55
IUPAC Name1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate
SMILESCCCCCCCCCCCCCCCC(OOC(=O)c1ccc(OC)cc1)OC(=O)OC(CCCCCCCCCCCCCCC)OOC(=O)c1ccc(OC)cc1
InChIInChI=1S/C49H78O11/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-45(57-59-47(50)41-33-37-43(53-3)38-34-41)55-49(52)56-46(58-60-48(51)42-35-39-44(54-4)40-36-42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-40,45-46H,5-32H2,1-4H3
InChIKeyRKEVNXDCZJGOFO-UHFFFAOYSA-N
XLogP14.35
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds38
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.15
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate
CID 173266577
1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate
CID 139901080
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
CID 173267169
1-(3,5-dimethoxybenzoyl)peroxydodecyl 3,5-dimethoxybenzenecarboperoxoate
CID 173266087
1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate
CID 173267245
1-[1-(2,4-dimethylbenzoyl)peroxydecoxycarbonyloxy]decyl 2,4-dimethylbenzenecarboperoxoate
CID 139901183
1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate
CID 173265747
1-(2,5-dimethoxybenzoyl)peroxydodecyl 2,5-dimethoxybenzenecarboperoxoate
CID 173265865
1-(4-trimethylsilylbenzoyl)peroxyhexyl 4-trimethylsilylbenzenecarboperoxoate
CID 173266501
decyl 4-methoxybenzenecarboperoxoate
CID 173266038

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate?
The IUPAC name of 1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate (CID 139901170) is 1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate.
What is the SMILES notation for 1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate?
The canonical SMILES for 1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate is CCCCCCCCCCCCCCCC(OOC(=O)c1ccc(OC)cc1)OC(=O)OC(CCCCCCCCCCCCCCC)OOC(=O)c1ccc(OC)cc1.
What is the InChIKey of 1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate?
The InChIKey is RKEVNXDCZJGOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H78O11/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-45(57-59-47(50)41-33-37-43(53-3)38-34-41)55-49(52)56-46(58-60-48(51)42-35-39-44(54-4)40-36-42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-40,45-46H,5-32H2,1-4H3.
What are the key properties of 1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate?
1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate has a molecular weight of 843.15 g/mol, XLogP of 14.35, 38 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate is sourced from PubChem (CID 139901170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).