1-(3,5-dimethylbenzoyl)peroxypentyl 3,5-dimethylbenzenecarboperoxoate

C23H28O6 — CID 173266234

IUPAC1-(3,5-dimethylbenzoyl)peroxypentyl 3,5-dimethylbenzenecarboperoxoate
SMILESCCCCC(OOC(=O)c1cc(C)cc(C)c1)OOC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C23H28O6/c1-6-7-8-21(26-28-22(24)19-11-15(2)9-16(3)12-19)27-29-23(25)20-13-17(4)10-18(5)14-20/h9-14,21H,6-8H2,1-5H3
InChIKeyVCQTWZKQAZQEEW-UHFFFAOYSA-N
MW400.47 g/mol
LogP5.31
Rot. Bonds9

About 1-(3,5-dimethylbenzoyl)peroxypentyl 3,5-dimethylbenzenecarboperoxoate

1-(3,5-dimethylbenzoyl)peroxypentyl 3,5-dimethylbenzenecarboperoxoate (PubChem CID 173266234) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzoyl)peroxypentyl 3,5-dimethylbenzenecarboperoxoate.

Molecular Properties

Compound Name1-(3,5-dimethylbenzoyl)peroxypentyl 3,5-dimethylbenzenecarboperoxoate
PubChem CID173266234
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name1-(3,5-dimethylbenzoyl)peroxypentyl 3,5-dimethylbenzenecarboperoxoate
SMILESCCCCC(OOC(=O)c1cc(C)cc(C)c1)OOC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C23H28O6/c1-6-7-8-21(26-28-22(24)19-11-15(2)9-16(3)12-19)27-29-23(25)20-13-17(4)10-18(5)14-20/h9-14,21H,6-8H2,1-5H3
InChIKeyVCQTWZKQAZQEEW-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'}

Analyze 1-(3,5-dimethylbenzoyl)peroxypentyl 3,5-dimethylbenzenecarboperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzoyl)peroxypentyl 3,5-dimethylbenzenecarboperoxoate?
The IUPAC name of 1-(3,5-dimethylbenzoyl)peroxypentyl 3,5-dimethylbenzenecarboperoxoate (CID 173266234) is 1-(3,5-dimethylbenzoyl)peroxypentyl 3,5-dimethylbenzenecarboperoxoate.
What is the SMILES notation for 1-(3,5-dimethylbenzoyl)peroxypentyl 3,5-dimethylbenzenecarboperoxoate?
The canonical SMILES for 1-(3,5-dimethylbenzoyl)peroxypentyl 3,5-dimethylbenzenecarboperoxoate is CCCCC(OOC(=O)c1cc(C)cc(C)c1)OOC(=O)c1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylbenzoyl)peroxypentyl 3,5-dimethylbenzenecarboperoxoate?
The InChIKey is VCQTWZKQAZQEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6/c1-6-7-8-21(26-28-22(24)19-11-15(2)9-16(3)12-19)27-29-23(25)20-13-17(4)10-18(5)14-20/h9-14,21H,6-8H2,1-5H3.
What are the key properties of 1-(3,5-dimethylbenzoyl)peroxypentyl 3,5-dimethylbenzenecarboperoxoate?
1-(3,5-dimethylbenzoyl)peroxypentyl 3,5-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-(3,5-dimethylbenzoyl)peroxypentyl 3,5-dimethylbenzenecarboperoxoate is sourced from PubChem (CID 173266234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).