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

C23H28O6 — CID 173266967

IUPAC1-(3,4-dimethylbenzoyl)peroxypentyl 3,4-dimethylbenzenecarboperoxoate
SMILESCCCCC(OOC(=O)c1ccc(C)c(C)c1)OOC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C23H28O6/c1-6-7-8-21(26-28-22(24)19-11-9-15(2)17(4)13-19)27-29-23(25)20-12-10-16(3)18(5)14-20/h9-14,21H,6-8H2,1-5H3
InChIKeyPKXFMEKDMDPXJN-UHFFFAOYSA-N
MW400.47 g/mol
LogP5.31
Rot. Bonds9

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

1-(3,4-dimethylbenzoyl)peroxypentyl 3,4-dimethylbenzenecarboperoxoate (PubChem CID 173266967) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is 1-(3,4-dimethylbenzoyl)peroxypentyl 3,4-dimethylbenzenecarboperoxoate.

Molecular Properties

Compound Name1-(3,4-dimethylbenzoyl)peroxypentyl 3,4-dimethylbenzenecarboperoxoate
PubChem CID173266967
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name1-(3,4-dimethylbenzoyl)peroxypentyl 3,4-dimethylbenzenecarboperoxoate
SMILESCCCCC(OOC(=O)c1ccc(C)c(C)c1)OOC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C23H28O6/c1-6-7-8-21(26-28-22(24)19-11-9-15(2)17(4)13-19)27-29-23(25)20-12-10-16(3)18(5)14-20/h9-14,21H,6-8H2,1-5H3
InChIKeyPKXFMEKDMDPXJN-UHFFFAOYSA-N
XLogP5.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 55.31
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)peroxybutyl 3,4-dimethylbenzenecarboperoxoate
CID 173266287
1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate
CID 173266370
1-(3,5-dimethylbenzoyl)peroxypentyl 3,5-dimethylbenzenecarboperoxoate
CID 173266234
1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate
CID 173266577
1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate
CID 173267245
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
CID 173267169
1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate
CID 173265747
1-(4-trimethylsilylbenzoyl)peroxyhexyl 4-trimethylsilylbenzenecarboperoxoate
CID 173266501
hexyl 3,4-dimethylbenzoate
CID 91752170
1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate
CID 173266980
1-(3,5-dimethoxybenzoyl)peroxydodecyl 3,5-dimethoxybenzenecarboperoxoate
CID 173266087

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylbenzoyl)peroxypentyl 3,4-dimethylbenzenecarboperoxoate?
The IUPAC name of 1-(3,4-dimethylbenzoyl)peroxypentyl 3,4-dimethylbenzenecarboperoxoate (CID 173266967) is 1-(3,4-dimethylbenzoyl)peroxypentyl 3,4-dimethylbenzenecarboperoxoate.
What is the SMILES notation for 1-(3,4-dimethylbenzoyl)peroxypentyl 3,4-dimethylbenzenecarboperoxoate?
The canonical SMILES for 1-(3,4-dimethylbenzoyl)peroxypentyl 3,4-dimethylbenzenecarboperoxoate is CCCCC(OOC(=O)c1ccc(C)c(C)c1)OOC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylbenzoyl)peroxypentyl 3,4-dimethylbenzenecarboperoxoate?
The InChIKey is PKXFMEKDMDPXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6/c1-6-7-8-21(26-28-22(24)19-11-9-15(2)17(4)13-19)27-29-23(25)20-12-10-16(3)18(5)14-20/h9-14,21H,6-8H2,1-5H3.
What are the key properties of 1-(3,4-dimethylbenzoyl)peroxypentyl 3,4-dimethylbenzenecarboperoxoate?
1-(3,4-dimethylbenzoyl)peroxypentyl 3,4-dimethylbenzenecarboperoxoate has a molecular weight of 400.47 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylbenzoyl)peroxypentyl 3,4-dimethylbenzenecarboperoxoate is sourced from PubChem (CID 173266967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).