[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate

C38H50O10 — CID 118553458

About [3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate

[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate (PubChem CID 118553458) has the molecular formula C38H50O10 and a molecular weight of 666.81 g/mol. Its IUPAC name is [3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate.

Molecular Properties

• Compound Name: [3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate
• PubChem CID: 118553458
• Molecular Formula: C38H50O10
• Molecular Weight: 666.81 g/mol
• Exact Mass: 666.34
• IUPAC Name: [3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate
• SMILES: C=CCOOCCCCCCOc1ccc(COOc2ccc(OC(=O)c3ccc(COCCCOCCCOC)cc3)cc2C)cc1
• InChI: InChI=1S/C38H50O10/c1-4-21-44-45-27-8-6-5-7-26-43-35-17-13-33(14-18-35)30-46-48-37-20-19-36(28-31(37)2)47-38(39)34-15-11-32(12-16-34)29-42-25-10-24-41-23-9-22-40-3/h4,11-20,28H,1,5-10,21-27,29-30H2,2-3H3
• InChIKey: KJVSYNIKMQUVPP-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 100.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.81
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate?

The IUPAC name of [3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate (CID 118553458) is [3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate.

What is the SMILES notation for [3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate?

The canonical SMILES for [3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate is C=CCOOCCCCCCOc1ccc(COOc2ccc(OC(=O)c3ccc(COCCCOCCCOC)cc3)cc2C)cc1.

What is the InChIKey of [3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate?

The InChIKey is KJVSYNIKMQUVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O10/c1-4-21-44-45-27-8-6-5-7-26-43-35-17-13-33(14-18-35)30-46-48-37-20-19-36(28-31(37)2)47-38(39)34-15-11-32(12-16-34)29-42-25-10-24-41-23-9-22-40-3/h4,11-20,28H,1,5-10,21-27,29-30H2,2-3H3.

What are the key properties of [3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate?

[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate has a molecular weight of 666.81 g/mol, XLogP of 7.76, 27 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate is sourced from PubChem (CID 118553458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).