[4-butoxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate

C34H36O7 — CID 121336175

About [4-butoxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate

[4-butoxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate (PubChem CID 121336175) has the molecular formula C34H36O7 and a molecular weight of 556.66 g/mol. Its IUPAC name is [4-butoxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-butoxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate
• PubChem CID: 121336175
• Molecular Formula: C34H36O7
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.25
• IUPAC Name: [4-butoxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)C(C)C)c(-c3ccc(OC(=O)C(=C)C)cc3)cc2OCCCC)cc1
• InChI: InChI=1S/C34H36O7/c1-8-9-18-38-30-19-29(25-12-16-27(17-13-25)40-33(36)22(4)5)31(41-34(37)23(6)7)20-28(30)24-10-14-26(15-11-24)39-32(35)21(2)3/h10-17,19-20,23H,2,4,8-9,18H2,1,3,5-7H3
• InChIKey: SJCISVJNHGEKIY-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-butoxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate?

The IUPAC name of [4-butoxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate (CID 121336175) is [4-butoxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate.

What is the SMILES notation for [4-butoxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate?

The canonical SMILES for [4-butoxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate is C=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)C(C)C)c(-c3ccc(OC(=O)C(=C)C)cc3)cc2OCCCC)cc1.

What is the InChIKey of [4-butoxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate?

The InChIKey is SJCISVJNHGEKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O7/c1-8-9-18-38-30-19-29(25-12-16-27(17-13-25)40-33(36)22(4)5)31(41-34(37)23(6)7)20-28(30)24-10-14-26(15-11-24)39-32(35)21(2)3/h10-17,19-20,23H,2,4,8-9,18H2,1,3,5-7H3.

What are the key properties of [4-butoxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate?

[4-butoxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate has a molecular weight of 556.66 g/mol, XLogP of 7.72, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-butoxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 121336175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).