4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[2-[2-[3-[2-[2-[[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]ethoxymethoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]butan-2-ol

C39H66F10O19 — CID 170422475

IUPAC4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[2-[2-[3-[2-[2-[[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]ethoxymethoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]butan-2-ol
SMILESC=CCCOCC(O)COCCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)CCOCC(O)COCCC=C
InChIInChI=1S/C39H66F10O19/c1-3-5-9-55-19-32(52)21-57-11-7-30(50)17-63-26-35(40,41)66-36(42,43)28-65-29-62-16-14-60-24-34(54)23-59-13-15-61-25-37(44,45)67-39(48,49)68-38(46,47)27-64-18-31(51)8-12-58-22-33(53)20-56-10-6-4-2/h3-4,30-34,50-54H,1-2,5-29H2
InChIKeyYPHQKOAXIMWYFU-UHFFFAOYSA-N
MW1028.92 g/mol
LogP2.83
Rot. Bonds50

About 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[2-[2-[3-[2-[2-[[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]ethoxymethoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]butan-2-ol

4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[2-[2-[3-[2-[2-[[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]ethoxymethoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]butan-2-ol (PubChem CID 170422475) has the molecular formula C39H66F10O19 and a molecular weight of 1028.92 g/mol. Its IUPAC name is 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[2-[2-[3-[2-[2-[[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]ethoxymethoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]butan-2-ol.

Molecular Properties

Compound Name4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[2-[2-[3-[2-[2-[[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]ethoxymethoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]butan-2-ol
PubChem CID170422475
Molecular FormulaC39H66F10O19
Molecular Weight1028.92 g/mol
Exact Mass1028.40
IUPAC Name4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[2-[2-[3-[2-[2-[[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]ethoxymethoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]butan-2-ol
SMILESC=CCCOCC(O)COCCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)CCOCC(O)COCCC=C
InChIInChI=1S/C39H66F10O19/c1-3-5-9-55-19-32(52)21-57-11-7-30(50)17-63-26-35(40,41)66-36(42,43)28-65-29-62-16-14-60-24-34(54)23-59-13-15-61-25-37(44,45)67-39(48,49)68-38(46,47)27-64-18-31(51)8-12-58-22-33(53)20-56-10-6-4-2/h3-4,30-34,50-54H,1-2,5-29H2
InChIKeyYPHQKOAXIMWYFU-UHFFFAOYSA-N
XLogP2.83
TPSA230.37 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds50
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.92
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

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'}

Analyze 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[2-[2-[3-[2-[2-[[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]ethoxymethoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[2-[2-[3-[2-[2-[[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]ethoxymethoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]butan-2-ol?
The IUPAC name of 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[2-[2-[3-[2-[2-[[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]ethoxymethoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]butan-2-ol (CID 170422475) is 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[2-[2-[3-[2-[2-[[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]ethoxymethoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]butan-2-ol.
What is the SMILES notation for 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[2-[2-[3-[2-[2-[[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]ethoxymethoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]butan-2-ol?
The canonical SMILES for 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[2-[2-[3-[2-[2-[[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]ethoxymethoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]butan-2-ol is C=CCCOCC(O)COCCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)CCOCC(O)COCCC=C.
What is the InChIKey of 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[2-[2-[3-[2-[2-[[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]ethoxymethoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]butan-2-ol?
The InChIKey is YPHQKOAXIMWYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66F10O19/c1-3-5-9-55-19-32(52)21-57-11-7-30(50)17-63-26-35(40,41)66-36(42,43)28-65-29-62-16-14-60-24-34(54)23-59-13-15-61-25-37(44,45)67-39(48,49)68-38(46,47)27-64-18-31(51)8-12-58-22-33(53)20-56-10-6-4-2/h3-4,30-34,50-54H,1-2,5-29H2.
What are the key properties of 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[2-[2-[3-[2-[2-[[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]ethoxymethoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]butan-2-ol?
4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[2-[2-[3-[2-[2-[[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]ethoxymethoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]butan-2-ol has a molecular weight of 1028.92 g/mol, XLogP of 2.83, 50 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[2-[2-[3-[2-[2-[[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]ethoxymethoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]butan-2-ol is sourced from PubChem (CID 170422475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).