1-(2,3,4,5,6-pentamethylbenzoyl)peroxybutyl 2,3,4,5,6-pentamethylbenzenecarboperoxoate

C28H38O6 — CID 173266317

IUPAC1-(2,3,4,5,6-pentamethylbenzoyl)peroxybutyl 2,3,4,5,6-pentamethylbenzenecarboperoxoate
SMILESCCCC(OOC(=O)c1c(C)c(C)c(C)c(C)c1C)OOC(=O)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C28H38O6/c1-12-13-24(31-33-27(29)25-20(8)16(4)14(2)17(5)21(25)9)32-34-28(30)26-22(10)18(6)15(3)19(7)23(26)11/h24H,12-13H2,1-11H3
InChIKeyFMERXWGGFACEJK-UHFFFAOYSA-N
MW470.61 g/mol
LogP6.77
Rot. Bonds8

About 1-(2,3,4,5,6-pentamethylbenzoyl)peroxybutyl 2,3,4,5,6-pentamethylbenzenecarboperoxoate

1-(2,3,4,5,6-pentamethylbenzoyl)peroxybutyl 2,3,4,5,6-pentamethylbenzenecarboperoxoate (PubChem CID 173266317) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentamethylbenzoyl)peroxybutyl 2,3,4,5,6-pentamethylbenzenecarboperoxoate.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentamethylbenzoyl)peroxybutyl 2,3,4,5,6-pentamethylbenzenecarboperoxoate
PubChem CID173266317
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name1-(2,3,4,5,6-pentamethylbenzoyl)peroxybutyl 2,3,4,5,6-pentamethylbenzenecarboperoxoate
SMILESCCCC(OOC(=O)c1c(C)c(C)c(C)c(C)c1C)OOC(=O)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C28H38O6/c1-12-13-24(31-33-27(29)25-20(8)16(4)14(2)17(5)21(25)9)32-34-28(30)26-22(10)18(6)15(3)19(7)23(26)11/h24H,12-13H2,1-11H3
InChIKeyFMERXWGGFACEJK-UHFFFAOYSA-N
XLogP6.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentamethylbenzoyl)peroxybutyl 2,3,4,5,6-pentamethylbenzenecarboperoxoate?
The IUPAC name of 1-(2,3,4,5,6-pentamethylbenzoyl)peroxybutyl 2,3,4,5,6-pentamethylbenzenecarboperoxoate (CID 173266317) is 1-(2,3,4,5,6-pentamethylbenzoyl)peroxybutyl 2,3,4,5,6-pentamethylbenzenecarboperoxoate.
What is the SMILES notation for 1-(2,3,4,5,6-pentamethylbenzoyl)peroxybutyl 2,3,4,5,6-pentamethylbenzenecarboperoxoate?
The canonical SMILES for 1-(2,3,4,5,6-pentamethylbenzoyl)peroxybutyl 2,3,4,5,6-pentamethylbenzenecarboperoxoate is CCCC(OOC(=O)c1c(C)c(C)c(C)c(C)c1C)OOC(=O)c1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of 1-(2,3,4,5,6-pentamethylbenzoyl)peroxybutyl 2,3,4,5,6-pentamethylbenzenecarboperoxoate?
The InChIKey is FMERXWGGFACEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O6/c1-12-13-24(31-33-27(29)25-20(8)16(4)14(2)17(5)21(25)9)32-34-28(30)26-22(10)18(6)15(3)19(7)23(26)11/h24H,12-13H2,1-11H3.
What are the key properties of 1-(2,3,4,5,6-pentamethylbenzoyl)peroxybutyl 2,3,4,5,6-pentamethylbenzenecarboperoxoate?
1-(2,3,4,5,6-pentamethylbenzoyl)peroxybutyl 2,3,4,5,6-pentamethylbenzenecarboperoxoate has a molecular weight of 470.61 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentamethylbenzoyl)peroxybutyl 2,3,4,5,6-pentamethylbenzenecarboperoxoate is sourced from PubChem (CID 173266317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).