[4-[4-(3-hydroxy-2,2-dimethylpropanoyl)oxybutoxy]phenyl] 4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]benzoate

C35H40O9 — CID 154931544

About [4-[4-(3-hydroxy-2,2-dimethylpropanoyl)oxybutoxy]phenyl] 4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]benzoate

[4-[4-(3-hydroxy-2,2-dimethylpropanoyl)oxybutoxy]phenyl] 4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]benzoate (PubChem CID 154931544) has the molecular formula C35H40O9 and a molecular weight of 604.70 g/mol. Its IUPAC name is [4-[4-(3-hydroxy-2,2-dimethylpropanoyl)oxybutoxy]phenyl] 4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]benzoate.

Molecular Properties

• Compound Name: [4-[4-(3-hydroxy-2,2-dimethylpropanoyl)oxybutoxy]phenyl] 4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]benzoate
• PubChem CID: 154931544
• Molecular Formula: C35H40O9
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.27
• IUPAC Name: [4-[4-(3-hydroxy-2,2-dimethylpropanoyl)oxybutoxy]phenyl] 4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]benzoate
• SMILES: C=C(C)C(=O)OCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OCCCCOC(=O)C(C)(C)CO)cc3)cc2)cc1
• InChI: InChI=1S/C35H40O9/c1-25(2)32(37)42-23-7-22-41-29-14-12-27(13-15-29)26-8-10-28(11-9-26)33(38)44-31-18-16-30(17-19-31)40-20-5-6-21-43-34(39)35(3,4)24-36/h8-19,36H,1,5-7,20-24H2,2-4H3
• InChIKey: QVRIOLFUUVLIIA-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 [4-[4-(3-hydroxy-2,2-dimethylpropanoyl)oxybutoxy]phenyl] 4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]benzoate?

The IUPAC name of [4-[4-(3-hydroxy-2,2-dimethylpropanoyl)oxybutoxy]phenyl] 4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]benzoate (CID 154931544) is [4-[4-(3-hydroxy-2,2-dimethylpropanoyl)oxybutoxy]phenyl] 4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]benzoate.

What is the SMILES notation for [4-[4-(3-hydroxy-2,2-dimethylpropanoyl)oxybutoxy]phenyl] 4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]benzoate?

The canonical SMILES for [4-[4-(3-hydroxy-2,2-dimethylpropanoyl)oxybutoxy]phenyl] 4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]benzoate is C=C(C)C(=O)OCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OCCCCOC(=O)C(C)(C)CO)cc3)cc2)cc1.

What is the InChIKey of [4-[4-(3-hydroxy-2,2-dimethylpropanoyl)oxybutoxy]phenyl] 4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]benzoate?

The InChIKey is QVRIOLFUUVLIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O9/c1-25(2)32(37)42-23-7-22-41-29-14-12-27(13-15-29)26-8-10-28(11-9-26)33(38)44-31-18-16-30(17-19-31)40-20-5-6-21-43-34(39)35(3,4)24-36/h8-19,36H,1,5-7,20-24H2,2-4H3.

What are the key properties of [4-[4-(3-hydroxy-2,2-dimethylpropanoyl)oxybutoxy]phenyl] 4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]benzoate?

[4-[4-(3-hydroxy-2,2-dimethylpropanoyl)oxybutoxy]phenyl] 4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]benzoate has a molecular weight of 604.70 g/mol, XLogP of 6.18, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(3-hydroxy-2,2-dimethylpropanoyl)oxybutoxy]phenyl] 4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]benzoate is sourced from PubChem (CID 154931544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).