2-[(3E,5E)-4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]nona-3,5,8-trienoxy]oxetane

C27H36O4 — CID 146258358

About 2-[(3E,5E)-4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]nona-3,5,8-trienoxy]oxetane

2-[(3E,5E)-4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]nona-3,5,8-trienoxy]oxetane (PubChem CID 146258358) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is 2-[(3E,5E)-4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]nona-3,5,8-trienoxy]oxetane.

Molecular Properties

• Compound Name: 2-[(3E,5E)-4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]nona-3,5,8-trienoxy]oxetane
• PubChem CID: 146258358
• Molecular Formula: C27H36O4
• Molecular Weight: 424.58 g/mol
• Exact Mass: 424.26
• IUPAC Name: 2-[(3E,5E)-4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]nona-3,5,8-trienoxy]oxetane
• SMILES: C=CC/C=C/C(=C\CCOC1CCO1)C(C)(C)c1ccc(OCC2CO2)c(CC=C)c1
• InChI: InChI=1S/C27H36O4/c1-5-7-8-11-22(12-9-16-28-26-15-17-29-26)27(3,4)23-13-14-25(21(18-23)10-6-2)31-20-24-19-30-24/h5-6,8,11-14,18,24,26H,1-2,7,9-10,15-17,19-20H2,3-4H3/b11-8+,22-12+
• InChIKey: NLZBHUVIUOSQFS-VNNYSTBCSA-N
• XLogP: 5.68
• TPSA: 40.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.58
LogP ≤ 5	5.68
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5E)-4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]nona-3,5,8-trienoxy]oxetane?

The IUPAC name of 2-[(3E,5E)-4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]nona-3,5,8-trienoxy]oxetane (CID 146258358) is 2-[(3E,5E)-4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]nona-3,5,8-trienoxy]oxetane.

What is the SMILES notation for 2-[(3E,5E)-4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]nona-3,5,8-trienoxy]oxetane?

The canonical SMILES for 2-[(3E,5E)-4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]nona-3,5,8-trienoxy]oxetane is C=CC/C=C/C(=C\CCOC1CCO1)C(C)(C)c1ccc(OCC2CO2)c(CC=C)c1.

What is the InChIKey of 2-[(3E,5E)-4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]nona-3,5,8-trienoxy]oxetane?

The InChIKey is NLZBHUVIUOSQFS-VNNYSTBCSA-N. The full InChI is InChI=1S/C27H36O4/c1-5-7-8-11-22(12-9-16-28-26-15-17-29-26)27(3,4)23-13-14-25(21(18-23)10-6-2)31-20-24-19-30-24/h5-6,8,11-14,18,24,26H,1-2,7,9-10,15-17,19-20H2,3-4H3/b11-8+,22-12+.

What are the key properties of 2-[(3E,5E)-4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]nona-3,5,8-trienoxy]oxetane?

2-[(3E,5E)-4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]nona-3,5,8-trienoxy]oxetane has a molecular weight of 424.58 g/mol, XLogP of 5.68, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E,5E)-4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]nona-3,5,8-trienoxy]oxetane is sourced from PubChem (CID 146258358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).