1-[1-(2,4-dimethylbenzoyl)peroxydecoxycarbonyloxy]decyl 2,4-dimethylbenzenecarboperoxoate

C39H58O9 — CID 139901183

IUPAC1-[1-(2,4-dimethylbenzoyl)peroxydecoxycarbonyloxy]decyl 2,4-dimethylbenzenecarboperoxoate
SMILESCCCCCCCCCC(OOC(=O)c1ccc(C)cc1C)OC(=O)OC(CCCCCCCCC)OOC(=O)c1ccc(C)cc1C
InChIInChI=1S/C39H58O9/c1-7-9-11-13-15-17-19-21-35(45-47-37(40)33-25-23-29(3)27-31(33)5)43-39(42)44-36(22-20-18-16-14-12-10-8-2)46-48-38(41)34-26-24-30(4)28-32(34)6/h23-28,35-36H,7-22H2,1-6H3
InChIKeyCMMMLNNSNUQUHR-UHFFFAOYSA-N
MW670.88 g/mol
LogP10.88
Rot. Bonds24

About 1-[1-(2,4-dimethylbenzoyl)peroxydecoxycarbonyloxy]decyl 2,4-dimethylbenzenecarboperoxoate

1-[1-(2,4-dimethylbenzoyl)peroxydecoxycarbonyloxy]decyl 2,4-dimethylbenzenecarboperoxoate (PubChem CID 139901183) has the molecular formula C39H58O9 and a molecular weight of 670.88 g/mol. Its IUPAC name is 1-[1-(2,4-dimethylbenzoyl)peroxydecoxycarbonyloxy]decyl 2,4-dimethylbenzenecarboperoxoate.

Molecular Properties

Compound Name1-[1-(2,4-dimethylbenzoyl)peroxydecoxycarbonyloxy]decyl 2,4-dimethylbenzenecarboperoxoate
PubChem CID139901183
Molecular FormulaC39H58O9
Molecular Weight670.88 g/mol
Exact Mass670.41
IUPAC Name1-[1-(2,4-dimethylbenzoyl)peroxydecoxycarbonyloxy]decyl 2,4-dimethylbenzenecarboperoxoate
SMILESCCCCCCCCCC(OOC(=O)c1ccc(C)cc1C)OC(=O)OC(CCCCCCCCC)OOC(=O)c1ccc(C)cc1C
InChIInChI=1S/C39H58O9/c1-7-9-11-13-15-17-19-21-35(45-47-37(40)33-25-23-29(3)27-31(33)5)43-39(42)44-36(22-20-18-16-14-12-10-8-2)46-48-38(41)34-26-24-30(4)28-32(34)6/h23-28,35-36H,7-22H2,1-6H3
InChIKeyCMMMLNNSNUQUHR-UHFFFAOYSA-N
XLogP10.88
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.88
LogP ≤ 510.88
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

2-(2,4-dimethylbenzoyl)peroxytetradecanoyloxycarbonyl 2-(2,4-dimethylbenzoyl)peroxytetradecanoate
CID 139901086
1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate
CID 139901176
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate
CID 139901170
1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate
CID 173266980
hexyl 2,4-dimethylbenzenecarboperoxoate
CID 173265599
1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate
CID 139901080
1-(2,5-dimethoxybenzoyl)peroxydodecyl 2,5-dimethoxybenzenecarboperoxoate
CID 173265865
1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
CID 173267169
1-(2,5-dimethoxybenzoyl)peroxyhexyl 2,5-dimethoxybenzenecarboperoxoate
CID 173266166
1-(3,4-dimethylbenzoyl)peroxypentyl 3,4-dimethylbenzenecarboperoxoate
CID 173266967
octan-2-yl 2,4,6-trimethylbenzenecarboperoxoate
CID 173267626

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethylbenzoyl)peroxydecoxycarbonyloxy]decyl 2,4-dimethylbenzenecarboperoxoate?
The IUPAC name of 1-[1-(2,4-dimethylbenzoyl)peroxydecoxycarbonyloxy]decyl 2,4-dimethylbenzenecarboperoxoate (CID 139901183) is 1-[1-(2,4-dimethylbenzoyl)peroxydecoxycarbonyloxy]decyl 2,4-dimethylbenzenecarboperoxoate.
What is the SMILES notation for 1-[1-(2,4-dimethylbenzoyl)peroxydecoxycarbonyloxy]decyl 2,4-dimethylbenzenecarboperoxoate?
The canonical SMILES for 1-[1-(2,4-dimethylbenzoyl)peroxydecoxycarbonyloxy]decyl 2,4-dimethylbenzenecarboperoxoate is CCCCCCCCCC(OOC(=O)c1ccc(C)cc1C)OC(=O)OC(CCCCCCCCC)OOC(=O)c1ccc(C)cc1C.
What is the InChIKey of 1-[1-(2,4-dimethylbenzoyl)peroxydecoxycarbonyloxy]decyl 2,4-dimethylbenzenecarboperoxoate?
The InChIKey is CMMMLNNSNUQUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58O9/c1-7-9-11-13-15-17-19-21-35(45-47-37(40)33-25-23-29(3)27-31(33)5)43-39(42)44-36(22-20-18-16-14-12-10-8-2)46-48-38(41)34-26-24-30(4)28-32(34)6/h23-28,35-36H,7-22H2,1-6H3.
What are the key properties of 1-[1-(2,4-dimethylbenzoyl)peroxydecoxycarbonyloxy]decyl 2,4-dimethylbenzenecarboperoxoate?
1-[1-(2,4-dimethylbenzoyl)peroxydecoxycarbonyloxy]decyl 2,4-dimethylbenzenecarboperoxoate has a molecular weight of 670.88 g/mol, XLogP of 10.88, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethylbenzoyl)peroxydecoxycarbonyloxy]decyl 2,4-dimethylbenzenecarboperoxoate is sourced from PubChem (CID 139901183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).