3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate

C28H34O6 — CID 23544685

About 3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate

3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate (PubChem CID 23544685) has the molecular formula C28H34O6 and a molecular weight of 466.57 g/mol. Its IUPAC name is 3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate
• PubChem CID: 23544685
• Molecular Formula: C28H34O6
• Molecular Weight: 466.57 g/mol
• Exact Mass: 466.24
• IUPAC Name: 3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)C(=C)C)cc2)cc1
• InChI: InChI=1S/C28H34O6/c1-20(2)26(29)33-17-7-16-31-24-12-8-22(9-13-24)28(5,6)23-10-14-25(15-11-23)32-18-19-34-27(30)21(3)4/h8-15H,1,3,7,16-19H2,2,4-6H3
• InChIKey: KBRAIIYJMVLXFX-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.57
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate (CID 23544685) is 3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)C(=C)C)cc2)cc1.

What is the InChIKey of 3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate?

The InChIKey is KBRAIIYJMVLXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O6/c1-20(2)26(29)33-17-7-16-31-24-12-8-22(9-13-24)28(5,6)23-10-14-25(15-11-23)32-18-19-34-27(30)21(3)4/h8-15H,1,3,7,16-19H2,2,4-6H3.

What are the key properties of 3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate?

3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate has a molecular weight of 466.57 g/mol, XLogP of 5.40, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 23544685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).