1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate

C30H42O6 — CID 173265747

IUPAC1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate
SMILESCCCCCc1ccc(C(=O)OOC(CCCCC)OOC(=O)c2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C30H42O6/c1-4-7-10-13-24-16-20-26(21-17-24)29(31)35-33-28(15-12-9-6-3)34-36-30(32)27-22-18-25(19-23-27)14-11-8-5-2/h16-23,28H,4-15H2,1-3H3
InChIKeyGFVNSNLWMQEQPI-UHFFFAOYSA-N
MW498.66 g/mol
LogP7.94
Rot. Bonds18

About 1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate

1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate (PubChem CID 173265747) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is 1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate.

Molecular Properties

Compound Name1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate
PubChem CID173265747
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Name1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate
SMILESCCCCCc1ccc(C(=O)OOC(CCCCC)OOC(=O)c2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C30H42O6/c1-4-7-10-13-24-16-20-26(21-17-24)29(31)35-33-28(15-12-9-6-3)34-36-30(32)27-22-18-25(19-23-27)14-11-8-5-2/h16-23,28H,4-15H2,1-3H3
InChIKeyGFVNSNLWMQEQPI-UHFFFAOYSA-N
XLogP7.94
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate 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-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate
CID 139901080
1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
CID 173267169
[1-(4-hexylbenzoyl)peroxy-3-propoxypropyl] 4-hexylbenzenecarboperoxoate
CID 173266296
1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate
CID 173266370
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate
CID 139901176
1-(4-trimethylsilylbenzoyl)peroxyhexyl 4-trimethylsilylbenzenecarboperoxoate
CID 173266501
1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate
CID 173266577
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
[3-propoxy-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate
CID 173267585
1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate
CID 139901170
1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate
CID 173267245

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate?
The IUPAC name of 1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate (CID 173265747) is 1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate.
What is the SMILES notation for 1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate?
The canonical SMILES for 1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate is CCCCCc1ccc(C(=O)OOC(CCCCC)OOC(=O)c2ccc(CCCCC)cc2)cc1.
What is the InChIKey of 1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate?
The InChIKey is GFVNSNLWMQEQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O6/c1-4-7-10-13-24-16-20-26(21-17-24)29(31)35-33-28(15-12-9-6-3)34-36-30(32)27-22-18-25(19-23-27)14-11-8-5-2/h16-23,28H,4-15H2,1-3H3.
What are the key properties of 1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate?
1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate has a molecular weight of 498.66 g/mol, XLogP of 7.94, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate is sourced from PubChem (CID 173265747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).