4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]butan-2-ol

C23H42F4O12 — CID 161273655

About 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]butan-2-ol

4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]butan-2-ol (PubChem CID 161273655) has the molecular formula C23H42F4O12 and a molecular weight of 586.57 g/mol. Its IUPAC name is 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]butan-2-ol.

Molecular Properties

• Compound Name: 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]butan-2-ol
• PubChem CID: 161273655
• Molecular Formula: C23H42F4O12
• Molecular Weight: 586.57 g/mol
• Exact Mass: 586.26
• IUPAC Name: 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]butan-2-ol
• SMILES: C=CCCOCC(O)COCCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)COCCO
• InChI: InChI=1S/C23H42F4O12/c1-2-3-6-32-12-20(30)13-33-7-4-19(29)11-37-16-22(24,25)39-23(26,27)17-38-18-36-10-9-35-15-21(31)14-34-8-5-28/h2,19-21,28-31H,1,3-18H2
• InChIKey: VEDQISOTPVITPJ-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 154.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.57
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	4
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 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]butan-2-ol?

The IUPAC name of 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]butan-2-ol (CID 161273655) is 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]butan-2-ol.

What is the SMILES notation for 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]butan-2-ol?

The canonical SMILES for 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]butan-2-ol is C=CCCOCC(O)COCCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)COCCO.

What is the InChIKey of 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]butan-2-ol?

The InChIKey is VEDQISOTPVITPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42F4O12/c1-2-3-6-32-12-20(30)13-33-7-4-19(29)11-37-16-22(24,25)39-23(26,27)17-38-18-36-10-9-35-15-21(31)14-34-8-5-28/h2,19-21,28-31H,1,3-18H2.

What are the key properties of 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]butan-2-ol?

4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]butan-2-ol has a molecular weight of 586.57 g/mol, XLogP of 0.30, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]butan-2-ol is sourced from PubChem (CID 161273655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).