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

C18H32F6O9 — CID 167607999

IUPAC1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol
SMILESCCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCCCO
InChIInChI=1S/C18H32F6O9/c1-2-14(26)9-29-7-8-30-12-16(19,20)32-18(23,24)33-17(21,22)13-31-11-15(27)10-28-6-4-3-5-25/h14-15,25-27H,2-13H2,1H3
InChIKeyHQEFENWETNCGGZ-UHFFFAOYSA-N
MW506.43 g/mol
LogP1.73
Rot. Bonds22

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

1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol (PubChem CID 167607999) has the molecular formula C18H32F6O9 and a molecular weight of 506.43 g/mol. Its IUPAC name is 1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol.

Molecular Properties

Compound Name1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol
PubChem CID167607999
Molecular FormulaC18H32F6O9
Molecular Weight506.43 g/mol
Exact Mass506.20
IUPAC Name1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol
SMILESCCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCCCO
InChIInChI=1S/C18H32F6O9/c1-2-14(26)9-29-7-8-30-12-16(19,20)32-18(23,24)33-17(21,22)13-31-11-15(27)10-28-6-4-3-5-25/h14-15,25-27H,2-13H2,1H3
InChIKeyHQEFENWETNCGGZ-UHFFFAOYSA-N
XLogP1.73
TPSA116.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol?
The IUPAC name of 1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol (CID 167607999) is 1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxybutoxy)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-(4-hydroxybutoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol?
The canonical SMILES for 1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol is CCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCCCO.
What is the InChIKey of 1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol?
The InChIKey is HQEFENWETNCGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F6O9/c1-2-14(26)9-29-7-8-30-12-16(19,20)32-18(23,24)33-17(21,22)13-31-11-15(27)10-28-6-4-3-5-25/h14-15,25-27H,2-13H2,1H3.
What are the key properties of 1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol?
1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol has a molecular weight of 506.43 g/mol, XLogP of 1.73, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol is sourced from PubChem (CID 167607999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).