2-(2,2-dimethylpropanoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate

C36H38O9 — CID 174246226

About 2-(2,2-dimethylpropanoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate

2-(2,2-dimethylpropanoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate (PubChem CID 174246226) has the molecular formula C36H38O9 and a molecular weight of 614.69 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate.

Molecular Properties

• Compound Name: 2-(2,2-dimethylpropanoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate
• PubChem CID: 174246226
• Molecular Formula: C36H38O9
• Molecular Weight: 614.69 g/mol
• Exact Mass: 614.25
• IUPAC Name: 2-(2,2-dimethylpropanoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate
• SMILES: C=C(C)C(=O)OCCOc1cc(C(=O)OCCOC(=O)C(C)(C)C)ccc1-c1ccc(-c2ccc(OC(=O)C(=C)C)cc2)cc1
• InChI: InChI=1S/C36H38O9/c1-23(2)32(37)42-19-18-41-31-22-28(34(39)43-20-21-44-35(40)36(5,6)7)14-17-30(31)27-10-8-25(9-11-27)26-12-15-29(16-13-26)45-33(38)24(3)4/h8-17,22H,1,3,18-21H2,2,4-7H3
• InChIKey: ZOMUJPUUBCOXFW-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.69
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate?

The IUPAC name of 2-(2,2-dimethylpropanoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate (CID 174246226) is 2-(2,2-dimethylpropanoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate.

What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate?

The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate is C=C(C)C(=O)OCCOc1cc(C(=O)OCCOC(=O)C(C)(C)C)ccc1-c1ccc(-c2ccc(OC(=O)C(=C)C)cc2)cc1.

What is the InChIKey of 2-(2,2-dimethylpropanoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate?

The InChIKey is ZOMUJPUUBCOXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O9/c1-23(2)32(37)42-19-18-41-31-22-28(34(39)43-20-21-44-35(40)36(5,6)7)14-17-30(31)27-10-8-25(9-11-27)26-12-15-29(16-13-26)45-33(38)24(3)4/h8-17,22H,1,3,18-21H2,2,4-7H3.

What are the key properties of 2-(2,2-dimethylpropanoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate?

2-(2,2-dimethylpropanoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate has a molecular weight of 614.69 g/mol, XLogP of 6.75, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethylpropanoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate is sourced from PubChem (CID 174246226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).