1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate

C30H42O6 — CID 173266980

IUPAC1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate
SMILESCCCCCCCCCC(OOC(=O)c1c(C)cc(C)cc1C)OOC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C30H42O6/c1-8-9-10-11-12-13-14-15-26(33-35-29(31)27-22(4)16-20(2)17-23(27)5)34-36-30(32)28-24(6)18-21(3)19-25(28)7/h16-19,26H,8-15H2,1-7H3
InChIKeyUUGCDBJBRGCCRT-UHFFFAOYSA-N
MW498.66 g/mol
LogP7.88
Rot. Bonds14

About 1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate

1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate (PubChem CID 173266980) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is 1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate.

Molecular Properties

Compound Name1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate
PubChem CID173266980
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Name1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate
SMILESCCCCCCCCCC(OOC(=O)c1c(C)cc(C)cc1C)OOC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C30H42O6/c1-8-9-10-11-12-13-14-15-26(33-35-29(31)27-22(4)16-20(2)17-23(27)5)34-36-30(32)28-24(6)18-21(3)19-25(28)7/h16-19,26H,8-15H2,1-7H3
InChIKeyUUGCDBJBRGCCRT-UHFFFAOYSA-N
XLogP7.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

octan-2-yl 2,4,6-trimethylbenzenecarboperoxoate
CID 173267626
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
1-(3,5-dimethylbenzoyl)peroxypentyl 3,5-dimethylbenzenecarboperoxoate
CID 173266234
1-[1-(2,4-dimethylbenzoyl)peroxydecoxycarbonyloxy]decyl 2,4-dimethylbenzenecarboperoxoate
CID 139901183
1-(3,5-dimethoxybenzoyl)peroxydodecyl 3,5-dimethoxybenzenecarboperoxoate
CID 173266087
1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
CID 173267169
1-(3,4-dimethylbenzoyl)peroxypentyl 3,4-dimethylbenzenecarboperoxoate
CID 173266967
1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate
CID 173267245
1-(2,5-dimethoxybenzoyl)peroxydodecyl 2,5-dimethoxybenzenecarboperoxoate
CID 173265865
[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldecanoate;oxophosphane
CID 174399952
[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldodecanoate;oxophosphane
CID 174399642
1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate
CID 173265747

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate?
The IUPAC name of 1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate (CID 173266980) is 1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate.
What is the SMILES notation for 1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate?
The canonical SMILES for 1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate is CCCCCCCCCC(OOC(=O)c1c(C)cc(C)cc1C)OOC(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate?
The InChIKey is UUGCDBJBRGCCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O6/c1-8-9-10-11-12-13-14-15-26(33-35-29(31)27-22(4)16-20(2)17-23(27)5)34-36-30(32)28-24(6)18-21(3)19-25(28)7/h16-19,26H,8-15H2,1-7H3.
What are the key properties of 1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate?
1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate has a molecular weight of 498.66 g/mol, XLogP of 7.88, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate is sourced from PubChem (CID 173266980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).