[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate

C35H36O11 — CID 137394835

About [3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate

[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate (PubChem CID 137394835) has the molecular formula C35H36O11 and a molecular weight of 632.66 g/mol. Its IUPAC name is [3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate.

Molecular Properties

• Compound Name: [3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate
• PubChem CID: 137394835
• Molecular Formula: C35H36O11
• Molecular Weight: 632.66 g/mol
• Exact Mass: 632.23
• IUPAC Name: [3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate
• SMILES: C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOOC(=O)C=C)cc3)cc2C)cc1
• InChI: InChI=1S/C35H36O11/c1-4-32(36)42-22-7-6-20-40-29-16-12-27(13-17-29)35(39)45-31-19-18-30(24-25(31)3)44-34(38)26-10-14-28(15-11-26)41-21-8-9-23-43-46-33(37)5-2/h4-5,10-19,24H,1-2,6-9,20-23H2,3H3
• InChIKey: PXSDMNBZVOYXLX-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.66
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate?

The IUPAC name of [3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate (CID 137394835) is [3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate.

What is the SMILES notation for [3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate?

The canonical SMILES for [3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOOC(=O)C=C)cc3)cc2C)cc1.

What is the InChIKey of [3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate?

The InChIKey is PXSDMNBZVOYXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O11/c1-4-32(36)42-22-7-6-20-40-29-16-12-27(13-17-29)35(39)45-31-19-18-30(24-25(31)3)44-34(38)26-10-14-28(15-11-26)41-21-8-9-23-43-46-33(37)5-2/h4-5,10-19,24H,1-2,6-9,20-23H2,3H3.

What are the key properties of [3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate?

[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate has a molecular weight of 632.66 g/mol, XLogP of 6.14, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate is sourced from PubChem (CID 137394835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).