[3-propoxy-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate

C26H34O7 — CID 173267585

IUPAC[3-propoxy-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate
SMILESCCCOCCC(OOC(=O)c1ccc(CCC)cc1)OOC(=O)c1ccc(CCC)cc1
InChIInChI=1S/C26H34O7/c1-4-7-20-9-13-22(14-10-20)25(27)32-30-24(17-19-29-18-6-3)31-33-26(28)23-15-11-21(8-5-2)12-16-23/h9-16,24H,4-8,17-19H2,1-3H3
InChIKeyCQPNUEIQCOZOHM-UHFFFAOYSA-N
MW458.55 g/mol
LogP5.61
Rot. Bonds15

About [3-propoxy-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate

[3-propoxy-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate (PubChem CID 173267585) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is [3-propoxy-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate.

Molecular Properties

Compound Name[3-propoxy-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate
PubChem CID173267585
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Name[3-propoxy-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate
SMILESCCCOCCC(OOC(=O)c1ccc(CCC)cc1)OOC(=O)c1ccc(CCC)cc1
InChIInChI=1S/C26H34O7/c1-4-7-20-9-13-22(14-10-20)25(27)32-30-24(17-19-29-18-6-3)31-33-26(28)23-15-11-21(8-5-2)12-16-23/h9-16,24H,4-8,17-19H2,1-3H3
InChIKeyCQPNUEIQCOZOHM-UHFFFAOYSA-N
XLogP5.61
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [3-propoxy-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate with MolForge

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

Launch Full Analysis

Related Compounds

[1-(4-hexylbenzoyl)peroxy-3-propoxypropyl] 4-hexylbenzenecarboperoxoate
CID 173266296
[1-(4-propan-2-ylbenzoyl)peroxy-3-propoxypropyl] 4-propan-2-ylbenzenecarboperoxoate
CID 173266310
1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate
CID 173265747
[1-[4-[ethenyl(dimethyl)silyl]benzoyl]peroxy-3-(3-propoxypropoxy)propyl] 4-[ethenyl(dimethyl)silyl]benzenecarboperoxoate
CID 173265787
1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate
CID 173266370
[2-methyl-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate
CID 173265903
1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
CID 173267169
2-(4-methylpentoxy)ethyl 4-propylbenzoate
CID 140608691
1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate
CID 139901080
1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate
CID 173266577
(4-propoxycarbonylphenyl) 4-propylbenzoate
CID 54267228
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537

Frequently Asked Questions

What is the IUPAC name of [3-propoxy-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate?
The IUPAC name of [3-propoxy-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate (CID 173267585) is [3-propoxy-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate.
What is the SMILES notation for [3-propoxy-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate?
The canonical SMILES for [3-propoxy-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate is CCCOCCC(OOC(=O)c1ccc(CCC)cc1)OOC(=O)c1ccc(CCC)cc1.
What is the InChIKey of [3-propoxy-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate?
The InChIKey is CQPNUEIQCOZOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O7/c1-4-7-20-9-13-22(14-10-20)25(27)32-30-24(17-19-29-18-6-3)31-33-26(28)23-15-11-21(8-5-2)12-16-23/h9-16,24H,4-8,17-19H2,1-3H3.
What are the key properties of [3-propoxy-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate?
[3-propoxy-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate has a molecular weight of 458.55 g/mol, XLogP of 5.61, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-propoxy-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate is sourced from PubChem (CID 173267585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).