2-[[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]ethyl 2-methylprop-2-enoate

C29H36O8 — CID 101384598

About 2-[[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]ethyl 2-methylprop-2-enoate

2-[[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]ethyl 2-methylprop-2-enoate (PubChem CID 101384598) has the molecular formula C29H36O8 and a molecular weight of 512.60 g/mol. Its IUPAC name is 2-[[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 101384598
• Molecular Formula: C29H36O8
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.24
• IUPAC Name: 2-[[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOCOc1ccc(C(C)(C)c2ccc(OCOCCOC(=O)C(=C)C)cc2)cc1
• InChI: InChI=1S/C29H36O8/c1-21(2)27(30)34-17-15-32-19-36-25-11-7-23(8-12-25)29(5,6)24-9-13-26(14-10-24)37-20-33-16-18-35-28(31)22(3)4/h7-14H,1,3,15-20H2,2,4-6H3
• InChIKey: VREDKERYFPYSAV-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]ethyl 2-methylprop-2-enoate (CID 101384598) is 2-[[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCOc1ccc(C(C)(C)c2ccc(OCOCCOC(=O)C(=C)C)cc2)cc1.

What is the InChIKey of 2-[[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is VREDKERYFPYSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O8/c1-21(2)27(30)34-17-15-32-19-36-25-11-7-23(8-12-25)29(5,6)24-9-13-26(14-10-24)37-20-33-16-18-35-28(31)22(3)4/h7-14H,1,3,15-20H2,2,4-6H3.

What are the key properties of 2-[[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]ethyl 2-methylprop-2-enoate?

2-[[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 512.60 g/mol, XLogP of 4.96, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 101384598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).