2-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]-5-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate

C34H36O8 — CID 155446398

About 2-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]-5-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate

2-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]-5-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 155446398) has the molecular formula C34H36O8 and a molecular weight of 572.65 g/mol. Its IUPAC name is 2-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]-5-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]-5-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 155446398
• Molecular Formula: C34H36O8
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.24
• IUPAC Name: 2-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]-5-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1cc(OCCOC(O)C(=C)C)cc(-c2cccc(-c3ccc(OC(=O)C(=C)C)cc3)c2)c1
• InChI: InChI=1S/C34H36O8/c1-22(2)32(35)40-16-14-38-30-19-28(20-31(21-30)39-15-17-41-33(36)23(3)4)27-9-7-8-26(18-27)25-10-12-29(13-11-25)42-34(37)24(5)6/h7-13,18-21,32,35H,1,3,5,14-17H2,2,4,6H3
• InChIKey: JNWJXMPCDGLHIS-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]-5-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]-5-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate (CID 155446398) is 2-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]-5-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]-5-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]-5-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1cc(OCCOC(O)C(=C)C)cc(-c2cccc(-c3ccc(OC(=O)C(=C)C)cc3)c2)c1.

What is the InChIKey of 2-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]-5-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is JNWJXMPCDGLHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O8/c1-22(2)32(35)40-16-14-38-30-19-28(20-31(21-30)39-15-17-41-33(36)23(3)4)27-9-7-8-26(18-27)25-10-12-29(13-11-25)42-34(37)24(5)6/h7-13,18-21,32,35H,1,3,5,14-17H2,2,4,6H3.

What are the key properties of 2-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]-5-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

2-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]-5-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 572.65 g/mol, XLogP of 6.29, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]-5-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 155446398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).