[1-[1-(2,4-dimethylbenzoyl)peroxycyclododecyl]oxycarbonyloxycyclododecyl] 2,4-dimethylbenzenecarboperoxoate

C43H62O9 — CID 139901190

IUPAC[1-[1-(2,4-dimethylbenzoyl)peroxycyclododecyl]oxycarbonyloxycyclododecyl] 2,4-dimethylbenzenecarboperoxoate
SMILESCc1ccc(C(=O)OOC2(OC(=O)OC3(OOC(=O)c4ccc(C)cc4C)CCCCCCCCCCC3)CCCCCCCCCCC2)c(C)c1
InChIInChI=1S/C43H62O9/c1-33-23-25-37(35(3)31-33)39(44)49-51-42(27-19-15-11-7-5-8-12-16-20-28-42)47-41(46)48-43(29-21-17-13-9-6-10-14-18-22-30-43)52-50-40(45)38-26-24-34(2)32-36(38)4/h23-26,31-32H,5-22,27-30H2,1-4H3
InChIKeyRFHXYTPADOEGDA-UHFFFAOYSA-N
MW722.96 g/mol
LogP11.95
Rot. Bonds8

About [1-[1-(2,4-dimethylbenzoyl)peroxycyclododecyl]oxycarbonyloxycyclododecyl] 2,4-dimethylbenzenecarboperoxoate

[1-[1-(2,4-dimethylbenzoyl)peroxycyclododecyl]oxycarbonyloxycyclododecyl] 2,4-dimethylbenzenecarboperoxoate (PubChem CID 139901190) has the molecular formula C43H62O9 and a molecular weight of 722.96 g/mol. Its IUPAC name is [1-[1-(2,4-dimethylbenzoyl)peroxycyclododecyl]oxycarbonyloxycyclododecyl] 2,4-dimethylbenzenecarboperoxoate.

Molecular Properties

Compound Name[1-[1-(2,4-dimethylbenzoyl)peroxycyclododecyl]oxycarbonyloxycyclododecyl] 2,4-dimethylbenzenecarboperoxoate
PubChem CID139901190
Molecular FormulaC43H62O9
Molecular Weight722.96 g/mol
Exact Mass722.44
IUPAC Name[1-[1-(2,4-dimethylbenzoyl)peroxycyclododecyl]oxycarbonyloxycyclododecyl] 2,4-dimethylbenzenecarboperoxoate
SMILESCc1ccc(C(=O)OOC2(OC(=O)OC3(OOC(=O)c4ccc(C)cc4C)CCCCCCCCCCC3)CCCCCCCCCCC2)c(C)c1
InChIInChI=1S/C43H62O9/c1-33-23-25-37(35(3)31-33)39(44)49-51-42(27-19-15-11-7-5-8-12-16-20-28-42)47-41(46)48-43(29-21-17-13-9-6-10-14-18-22-30-43)52-50-40(45)38-26-24-34(2)32-36(38)4/h23-26,31-32H,5-22,27-30H2,1-4H3
InChIKeyRFHXYTPADOEGDA-UHFFFAOYSA-N
XLogP11.95
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.96
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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

2,4-dimethylbenzoic acid;1-methylcyclohexan-1-amine
CID 118451758
2-(1-aminocyclohexyl)-1-(2,4-dimethylphenyl)ethanone
CID 116578896
[4-[4-(2,4-dimethylbenzoyl)peroxycyclohexyl]oxycarbonyloxycyclohexyl] 2,4-dimethylbenzenecarboperoxoate
CID 139901186
(2,6-dimethylcyclohexyl) 2,4-dimethylbenzenecarboperoxoate
CID 173266753
N-(1-carbamothioylcyclohexyl)-2,4-dimethylbenzamide
CID 61118946
(2,4-dimethylphenyl)-(1-piperidin-1-ylcyclopentyl)methanone
CID 79057464
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 40699149
hexyl 2,4-dimethylbenzenecarboperoxoate
CID 173265599
N-[1-(bromomethyl)cyclopentyl]-2,4-dimethylbenzamide
CID 114311355
[(Z)-2-methylpent-3-en-2-yl] 2,4-dimethylbenzoate
CID 134312224
(2,5-dimethylphenyl)-(1-methylcyclohexyl)methanone
CID 106826512
bis[(2,4-dimethylbenzoyl)oxymethyl] propanedioate
CID 69065317

Frequently Asked Questions

What is the IUPAC name of [1-[1-(2,4-dimethylbenzoyl)peroxycyclododecyl]oxycarbonyloxycyclododecyl] 2,4-dimethylbenzenecarboperoxoate?
The IUPAC name of [1-[1-(2,4-dimethylbenzoyl)peroxycyclododecyl]oxycarbonyloxycyclododecyl] 2,4-dimethylbenzenecarboperoxoate (CID 139901190) is [1-[1-(2,4-dimethylbenzoyl)peroxycyclododecyl]oxycarbonyloxycyclododecyl] 2,4-dimethylbenzenecarboperoxoate.
What is the SMILES notation for [1-[1-(2,4-dimethylbenzoyl)peroxycyclododecyl]oxycarbonyloxycyclododecyl] 2,4-dimethylbenzenecarboperoxoate?
The canonical SMILES for [1-[1-(2,4-dimethylbenzoyl)peroxycyclododecyl]oxycarbonyloxycyclododecyl] 2,4-dimethylbenzenecarboperoxoate is Cc1ccc(C(=O)OOC2(OC(=O)OC3(OOC(=O)c4ccc(C)cc4C)CCCCCCCCCCC3)CCCCCCCCCCC2)c(C)c1.
What is the InChIKey of [1-[1-(2,4-dimethylbenzoyl)peroxycyclododecyl]oxycarbonyloxycyclododecyl] 2,4-dimethylbenzenecarboperoxoate?
The InChIKey is RFHXYTPADOEGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62O9/c1-33-23-25-37(35(3)31-33)39(44)49-51-42(27-19-15-11-7-5-8-12-16-20-28-42)47-41(46)48-43(29-21-17-13-9-6-10-14-18-22-30-43)52-50-40(45)38-26-24-34(2)32-36(38)4/h23-26,31-32H,5-22,27-30H2,1-4H3.
What are the key properties of [1-[1-(2,4-dimethylbenzoyl)peroxycyclododecyl]oxycarbonyloxycyclododecyl] 2,4-dimethylbenzenecarboperoxoate?
[1-[1-(2,4-dimethylbenzoyl)peroxycyclododecyl]oxycarbonyloxycyclododecyl] 2,4-dimethylbenzenecarboperoxoate has a molecular weight of 722.96 g/mol, XLogP of 11.95, 8 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)peroxycyclododecyl]oxycarbonyloxycyclododecyl] 2,4-dimethylbenzenecarboperoxoate is sourced from PubChem (CID 139901190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).