1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol

C40H68F10O19 — CID 170422474

IUPAC1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol
SMILESC=CCCCOCC(O)COCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)CCOCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCC(O)COCCCC=C
InChIInChI=1S/C40H68F10O19/c1-3-5-7-10-57-18-32(52)20-62-22-34(54)24-64-27-36(41,42)67-37(43,44)29-66-30-61-16-14-59-17-31(51)9-12-56-13-15-60-26-38(45,46)68-40(49,50)69-39(47,48)28-65-25-35(55)23-63-21-33(53)19-58-11-8-6-4-2/h3-4,31-35,51-55H,1-2,5-30H2
InChIKeyMQJBYLCLQYMBDG-UHFFFAOYSA-N
MW1042.94 g/mol
LogP3.22
Rot. Bonds51

About 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol

1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol (PubChem CID 170422474) has the molecular formula C40H68F10O19 and a molecular weight of 1042.94 g/mol. Its IUPAC name is 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol.

Molecular Properties

Compound Name1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol
PubChem CID170422474
Molecular FormulaC40H68F10O19
Molecular Weight1042.94 g/mol
Exact Mass1042.42
IUPAC Name1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol
SMILESC=CCCCOCC(O)COCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)CCOCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCC(O)COCCCC=C
InChIInChI=1S/C40H68F10O19/c1-3-5-7-10-57-18-32(52)20-62-22-34(54)24-64-27-36(41,42)67-37(43,44)29-66-30-61-16-14-59-17-31(51)9-12-56-13-15-60-26-38(45,46)68-40(49,50)69-39(47,48)28-65-25-35(55)23-63-21-33(53)19-58-11-8-6-4-2/h3-4,31-35,51-55H,1-2,5-30H2
InChIKeyMQJBYLCLQYMBDG-UHFFFAOYSA-N
XLogP3.22
TPSA230.37 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds51
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.94
LogP ≤ 53.22
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 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol?
The IUPAC name of 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol (CID 170422474) is 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol.
What is the SMILES notation for 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol?
The canonical SMILES for 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol is C=CCCCOCC(O)COCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)CCOCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCC(O)COCCCC=C.
What is the InChIKey of 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol?
The InChIKey is MQJBYLCLQYMBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68F10O19/c1-3-5-7-10-57-18-32(52)20-62-22-34(54)24-64-27-36(41,42)67-37(43,44)29-66-30-61-16-14-59-17-31(51)9-12-56-13-15-60-26-38(45,46)68-40(49,50)69-39(47,48)28-65-25-35(55)23-63-21-33(53)19-58-11-8-6-4-2/h3-4,31-35,51-55H,1-2,5-30H2.
What are the key properties of 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol?
1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol has a molecular weight of 1042.94 g/mol, XLogP of 3.22, 51 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-pent-4-enoxypropoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol is sourced from PubChem (CID 170422474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).