3-[3-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile

C24H41F4NO11 — CID 159369775

About 3-[3-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile

3-[3-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile (PubChem CID 159369775) has the molecular formula C24H41F4NO11 and a molecular weight of 595.58 g/mol. Its IUPAC name is 3-[3-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile
• PubChem CID: 159369775
• Molecular Formula: C24H41F4NO11
• Molecular Weight: 595.58 g/mol
• Exact Mass: 595.26
• IUPAC Name: 3-[3-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile
• SMILES: C=CCCOCC(O)COCCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)COCCC#N
• InChI: InChI=1S/C24H41F4NO11/c1-2-3-7-33-13-21(31)15-35-9-5-20(30)12-38-17-23(25,26)40-24(27,28)18-39-19-37-11-10-36-16-22(32)14-34-8-4-6-29/h2,20-22,30-32H,1,3-5,7-19H2
• InChIKey: LJOZWMBMUSNVOP-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 158.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.58
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile?

The IUPAC name of 3-[3-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile (CID 159369775) is 3-[3-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile.

What is the SMILES notation for 3-[3-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile?

The canonical SMILES for 3-[3-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile is C=CCCOCC(O)COCCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)COCCC#N.

What is the InChIKey of 3-[3-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile?

The InChIKey is LJOZWMBMUSNVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41F4NO11/c1-2-3-7-33-13-21(31)15-35-9-5-20(30)12-38-17-23(25,26)40-24(27,28)18-39-19-37-11-10-36-16-22(32)14-34-8-4-6-29/h2,20-22,30-32H,1,3-5,7-19H2.

What are the key properties of 3-[3-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile?

3-[3-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile has a molecular weight of 595.58 g/mol, XLogP of 1.22, 29 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile is sourced from PubChem (CID 159369775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).