1-(3,4-dimethylbenzoyl)peroxybutyl 3,4-dimethylbenzenecarboperoxoate

C22H26O6 — CID 173266287

IUPAC1-(3,4-dimethylbenzoyl)peroxybutyl 3,4-dimethylbenzenecarboperoxoate
SMILESCCCC(OOC(=O)c1ccc(C)c(C)c1)OOC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C22H26O6/c1-6-7-20(25-27-21(23)18-10-8-14(2)16(4)12-18)26-28-22(24)19-11-9-15(3)17(5)13-19/h8-13,20H,6-7H2,1-5H3
InChIKeyFBXOJXPADCYLAK-UHFFFAOYSA-N
MW386.44 g/mol
LogP4.92
Rot. Bonds8

About 1-(3,4-dimethylbenzoyl)peroxybutyl 3,4-dimethylbenzenecarboperoxoate

1-(3,4-dimethylbenzoyl)peroxybutyl 3,4-dimethylbenzenecarboperoxoate (PubChem CID 173266287) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-(3,4-dimethylbenzoyl)peroxybutyl 3,4-dimethylbenzenecarboperoxoate.

Molecular Properties

Compound Name1-(3,4-dimethylbenzoyl)peroxybutyl 3,4-dimethylbenzenecarboperoxoate
PubChem CID173266287
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name1-(3,4-dimethylbenzoyl)peroxybutyl 3,4-dimethylbenzenecarboperoxoate
SMILESCCCC(OOC(=O)c1ccc(C)c(C)c1)OOC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C22H26O6/c1-6-7-20(25-27-21(23)18-10-8-14(2)16(4)12-18)26-28-22(24)19-11-9-15(3)17(5)13-19/h8-13,20H,6-7H2,1-5H3
InChIKeyFBXOJXPADCYLAK-UHFFFAOYSA-N
XLogP4.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.92
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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Related Compounds

1-(3,4-dimethylbenzoyl)peroxypentyl 3,4-dimethylbenzenecarboperoxoate
CID 173266967
1-(3-methoxybenzoyl)peroxybutyl 3-methoxybenzenecarboperoxoate
CID 173265193
1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate
CID 173267245
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
1-(3,5-dimethylbenzoyl)peroxypentyl 3,5-dimethylbenzenecarboperoxoate
CID 173266234
1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate
CID 173266370
1-(2,3,4,5,6-pentamethylbenzoyl)peroxybutyl 2,3,4,5,6-pentamethylbenzenecarboperoxoate
CID 173266317
hexyl 3,4-dimethylbenzoate
CID 91752170
chloro 3,4-dimethylbenzoate
CID 174727966
1-(4-trimethylsilylbenzoyl)peroxyhexyl 4-trimethylsilylbenzenecarboperoxoate
CID 173266501
[1-(4-propan-2-ylbenzoyl)peroxy-3-propoxypropyl] 4-propan-2-ylbenzenecarboperoxoate
CID 173266310
[3-propoxy-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate
CID 173267585

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylbenzoyl)peroxybutyl 3,4-dimethylbenzenecarboperoxoate?
The IUPAC name of 1-(3,4-dimethylbenzoyl)peroxybutyl 3,4-dimethylbenzenecarboperoxoate (CID 173266287) is 1-(3,4-dimethylbenzoyl)peroxybutyl 3,4-dimethylbenzenecarboperoxoate.
What is the SMILES notation for 1-(3,4-dimethylbenzoyl)peroxybutyl 3,4-dimethylbenzenecarboperoxoate?
The canonical SMILES for 1-(3,4-dimethylbenzoyl)peroxybutyl 3,4-dimethylbenzenecarboperoxoate is CCCC(OOC(=O)c1ccc(C)c(C)c1)OOC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylbenzoyl)peroxybutyl 3,4-dimethylbenzenecarboperoxoate?
The InChIKey is FBXOJXPADCYLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6/c1-6-7-20(25-27-21(23)18-10-8-14(2)16(4)12-18)26-28-22(24)19-11-9-15(3)17(5)13-19/h8-13,20H,6-7H2,1-5H3.
What are the key properties of 1-(3,4-dimethylbenzoyl)peroxybutyl 3,4-dimethylbenzenecarboperoxoate?
1-(3,4-dimethylbenzoyl)peroxybutyl 3,4-dimethylbenzenecarboperoxoate has a molecular weight of 386.44 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylbenzoyl)peroxybutyl 3,4-dimethylbenzenecarboperoxoate is sourced from PubChem (CID 173266287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).