2-(2,4-dimethylbenzoyl)peroxytetradecanoyloxycarbonyl 2-(2,4-dimethylbenzoyl)peroxytetradecanoate

C47H70O11 — CID 139901086

IUPAC2-(2,4-dimethylbenzoyl)peroxytetradecanoyloxycarbonyl 2-(2,4-dimethylbenzoyl)peroxytetradecanoate
SMILESCCCCCCCCCCCCC(OOC(=O)c1ccc(C)cc1C)C(=O)OC(=O)OC(=O)C(CCCCCCCCCCCC)OOC(=O)c1ccc(C)cc1C
InChIInChI=1S/C47H70O11/c1-7-9-11-13-15-17-19-21-23-25-27-41(55-57-43(48)39-31-29-35(3)33-37(39)5)45(50)53-47(52)54-46(51)42(28-26-24-22-20-18-16-14-12-10-8-2)56-58-44(49)40-32-30-36(4)34-38(40)6/h29-34,41-42H,7-28H2,1-6H3
InChIKeyUQLIZFULHDUQJU-UHFFFAOYSA-N
MW811.07 g/mol
LogP12.36
Rot. Bonds30

About 2-(2,4-dimethylbenzoyl)peroxytetradecanoyloxycarbonyl 2-(2,4-dimethylbenzoyl)peroxytetradecanoate

2-(2,4-dimethylbenzoyl)peroxytetradecanoyloxycarbonyl 2-(2,4-dimethylbenzoyl)peroxytetradecanoate (PubChem CID 139901086) has the molecular formula C47H70O11 and a molecular weight of 811.07 g/mol. Its IUPAC name is 2-(2,4-dimethylbenzoyl)peroxytetradecanoyloxycarbonyl 2-(2,4-dimethylbenzoyl)peroxytetradecanoate.

Molecular Properties

Compound Name2-(2,4-dimethylbenzoyl)peroxytetradecanoyloxycarbonyl 2-(2,4-dimethylbenzoyl)peroxytetradecanoate
PubChem CID139901086
Molecular FormulaC47H70O11
Molecular Weight811.07 g/mol
Exact Mass810.49
IUPAC Name2-(2,4-dimethylbenzoyl)peroxytetradecanoyloxycarbonyl 2-(2,4-dimethylbenzoyl)peroxytetradecanoate
SMILESCCCCCCCCCCCCC(OOC(=O)c1ccc(C)cc1C)C(=O)OC(=O)OC(=O)C(CCCCCCCCCCCC)OOC(=O)c1ccc(C)cc1C
InChIInChI=1S/C47H70O11/c1-7-9-11-13-15-17-19-21-23-25-27-41(55-57-43(48)39-31-29-35(3)33-37(39)5)45(50)53-47(52)54-46(51)42(28-26-24-22-20-18-16-14-12-10-8-2)56-58-44(49)40-32-30-36(4)34-38(40)6/h29-34,41-42H,7-28H2,1-6H3
InChIKeyUQLIZFULHDUQJU-UHFFFAOYSA-N
XLogP12.36
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.07
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-(2,4-dimethylbenzoyl)peroxydecoxycarbonyloxy]decyl 2,4-dimethylbenzenecarboperoxoate
CID 139901183
hexyl 2,4-dimethylbenzenecarboperoxoate
CID 173265599
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate
CID 173266980
octan-2-yl 2,4,6-trimethylbenzenecarboperoxoate
CID 173267626
1-(2,4-dimethylphenyl)-2-methoxypentan-1-one
CID 116708065
2-(2,4-dimethylphenoxy)-N-(2-methylpropyl)octanamide
CID 54249044
1-(2,4-dimethylphenyl)decane-1,3-dione
CID 43321493
heptane;4-methylbenzamide;1,2,4-trimethylbenzene
CID 143814051
1-(2,5-dimethoxybenzoyl)peroxydodecyl 2,5-dimethoxybenzenecarboperoxoate
CID 173265865
[4-[4-(2,4-dimethylbenzoyl)peroxycyclohexyl]oxycarbonyloxycyclohexyl] 2,4-dimethylbenzenecarboperoxoate
CID 139901186
decyl 4-bromo-2-methylbenzoate
CID 150872664

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylbenzoyl)peroxytetradecanoyloxycarbonyl 2-(2,4-dimethylbenzoyl)peroxytetradecanoate?
The IUPAC name of 2-(2,4-dimethylbenzoyl)peroxytetradecanoyloxycarbonyl 2-(2,4-dimethylbenzoyl)peroxytetradecanoate (CID 139901086) is 2-(2,4-dimethylbenzoyl)peroxytetradecanoyloxycarbonyl 2-(2,4-dimethylbenzoyl)peroxytetradecanoate.
What is the SMILES notation for 2-(2,4-dimethylbenzoyl)peroxytetradecanoyloxycarbonyl 2-(2,4-dimethylbenzoyl)peroxytetradecanoate?
The canonical SMILES for 2-(2,4-dimethylbenzoyl)peroxytetradecanoyloxycarbonyl 2-(2,4-dimethylbenzoyl)peroxytetradecanoate is CCCCCCCCCCCCC(OOC(=O)c1ccc(C)cc1C)C(=O)OC(=O)OC(=O)C(CCCCCCCCCCCC)OOC(=O)c1ccc(C)cc1C.
What is the InChIKey of 2-(2,4-dimethylbenzoyl)peroxytetradecanoyloxycarbonyl 2-(2,4-dimethylbenzoyl)peroxytetradecanoate?
The InChIKey is UQLIZFULHDUQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H70O11/c1-7-9-11-13-15-17-19-21-23-25-27-41(55-57-43(48)39-31-29-35(3)33-37(39)5)45(50)53-47(52)54-46(51)42(28-26-24-22-20-18-16-14-12-10-8-2)56-58-44(49)40-32-30-36(4)34-38(40)6/h29-34,41-42H,7-28H2,1-6H3.
What are the key properties of 2-(2,4-dimethylbenzoyl)peroxytetradecanoyloxycarbonyl 2-(2,4-dimethylbenzoyl)peroxytetradecanoate?
2-(2,4-dimethylbenzoyl)peroxytetradecanoyloxycarbonyl 2-(2,4-dimethylbenzoyl)peroxytetradecanoate has a molecular weight of 811.07 g/mol, XLogP of 12.36, 30 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylbenzoyl)peroxytetradecanoyloxycarbonyl 2-(2,4-dimethylbenzoyl)peroxytetradecanoate is sourced from PubChem (CID 139901086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).