2-[4-[2-[4-(3-methylbutoxy)phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate

C26H34O4 — CID 130411797

About 2-[4-[2-[4-(3-methylbutoxy)phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate

2-[4-[2-[4-(3-methylbutoxy)phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 130411797) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is 2-[4-[2-[4-(3-methylbutoxy)phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(3-methylbutoxy)phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 130411797
• Molecular Formula: C26H34O4
• Molecular Weight: 410.55 g/mol
• Exact Mass: 410.25
• IUPAC Name: 2-[4-[2-[4-(3-methylbutoxy)phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1ccc(C(C)(C)c2ccc(OCCC(C)C)cc2)cc1
• InChI: InChI=1S/C26H34O4/c1-19(2)15-16-28-23-11-7-21(8-12-23)26(5,6)22-9-13-24(14-10-22)29-17-18-30-25(27)20(3)4/h7-14,19H,3,15-18H2,1-2,4-6H3
• InChIKey: VLOPUQBISFLSSK-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.55
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 2-[4-[2-[4-(3-methylbutoxy)phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[4-[2-[4-(3-methylbutoxy)phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate (CID 130411797) is 2-[4-[2-[4-(3-methylbutoxy)phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate.

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

The canonical SMILES for 2-[4-[2-[4-(3-methylbutoxy)phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(C(C)(C)c2ccc(OCCC(C)C)cc2)cc1.

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

The InChIKey is VLOPUQBISFLSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c1-19(2)15-16-28-23-11-7-21(8-12-23)26(5,6)22-9-13-24(14-10-22)29-17-18-30-25(27)20(3)4/h7-14,19H,3,15-18H2,1-2,4-6H3.

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

2-[4-[2-[4-(3-methylbutoxy)phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 410.55 g/mol, XLogP of 5.94, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(3-methylbutoxy)phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 130411797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).