1-[5-but-1-enoxy-2-[2-[4-but-1-enoxy-2-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

C29H40O6 — CID 151787402

About 1-[5-but-1-enoxy-2-[2-[4-but-1-enoxy-2-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

1-[5-but-1-enoxy-2-[2-[4-but-1-enoxy-2-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (PubChem CID 151787402) has the molecular formula C29H40O6 and a molecular weight of 484.63 g/mol. Its IUPAC name is 1-[5-but-1-enoxy-2-[2-[4-but-1-enoxy-2-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[5-but-1-enoxy-2-[2-[4-but-1-enoxy-2-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
• PubChem CID: 151787402
• Molecular Formula: C29H40O6
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.28
• IUPAC Name: 1-[5-but-1-enoxy-2-[2-[4-but-1-enoxy-2-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
• SMILES: CCC=COc1ccc(C(C)(C)c2ccc(OC=CCC)cc2OCC(C)O)c(OCC(C)O)c1
• InChI: InChI=1S/C29H40O6/c1-7-9-15-32-23-11-13-25(27(17-23)34-19-21(3)30)29(5,6)26-14-12-24(33-16-10-8-2)18-28(26)35-20-22(4)31/h9-18,21-22,30-31H,7-8,19-20H2,1-6H3
• InChIKey: RVXCTJJFSVQQFC-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-but-1-enoxy-2-[2-[4-but-1-enoxy-2-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

The IUPAC name of 1-[5-but-1-enoxy-2-[2-[4-but-1-enoxy-2-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (CID 151787402) is 1-[5-but-1-enoxy-2-[2-[4-but-1-enoxy-2-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-[5-but-1-enoxy-2-[2-[4-but-1-enoxy-2-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

The canonical SMILES for 1-[5-but-1-enoxy-2-[2-[4-but-1-enoxy-2-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is CCC=COc1ccc(C(C)(C)c2ccc(OC=CCC)cc2OCC(C)O)c(OCC(C)O)c1.

What is the InChIKey of 1-[5-but-1-enoxy-2-[2-[4-but-1-enoxy-2-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

The InChIKey is RVXCTJJFSVQQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O6/c1-7-9-15-32-23-11-13-25(27(17-23)34-19-21(3)30)29(5,6)26-14-12-24(33-16-10-8-2)18-28(26)35-20-22(4)31/h9-18,21-22,30-31H,7-8,19-20H2,1-6H3.

What are the key properties of 1-[5-but-1-enoxy-2-[2-[4-but-1-enoxy-2-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

1-[5-but-1-enoxy-2-[2-[4-but-1-enoxy-2-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 484.63 g/mol, XLogP of 6.14, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-but-1-enoxy-2-[2-[4-but-1-enoxy-2-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 151787402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).