4-[3-[2-[2-(1,1-difluoro-2-hydroxyethoxy)-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]butan-1-ol

C13H24F4O7 — CID 134252006

IUPAC4-[3-[2-[2-(1,1-difluoro-2-hydroxyethoxy)-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]butan-1-ol
SMILESOCCCCOCC(O)COCCOCC(F)(F)OC(F)(F)CO
InChIInChI=1S/C13H24F4O7/c14-12(15,9-19)24-13(16,17)10-23-6-5-22-8-11(20)7-21-4-2-1-3-18/h11,18-20H,1-10H2
InChIKeyORADBWUBWKGFLS-UHFFFAOYSA-N
MW368.32 g/mol
LogP0.36
Rot. Bonds16

About 4-[3-[2-[2-(1,1-difluoro-2-hydroxyethoxy)-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]butan-1-ol

4-[3-[2-[2-(1,1-difluoro-2-hydroxyethoxy)-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]butan-1-ol (PubChem CID 134252006) has the molecular formula C13H24F4O7 and a molecular weight of 368.32 g/mol. Its IUPAC name is 4-[3-[2-[2-(1,1-difluoro-2-hydroxyethoxy)-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]butan-1-ol.

Molecular Properties

Compound Name4-[3-[2-[2-(1,1-difluoro-2-hydroxyethoxy)-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]butan-1-ol
PubChem CID134252006
Molecular FormulaC13H24F4O7
Molecular Weight368.32 g/mol
Exact Mass368.15
IUPAC Name4-[3-[2-[2-(1,1-difluoro-2-hydroxyethoxy)-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]butan-1-ol
SMILESOCCCCOCC(O)COCCOCC(F)(F)OC(F)(F)CO
InChIInChI=1S/C13H24F4O7/c14-12(15,9-19)24-13(16,17)10-23-6-5-22-8-11(20)7-21-4-2-1-3-18/h11,18-20H,1-10H2
InChIKeyORADBWUBWKGFLS-UHFFFAOYSA-N
XLogP0.36
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-(1,1-difluoro-2-hydroxyethoxy)-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]butan-1-ol?
The IUPAC name of 4-[3-[2-[2-(1,1-difluoro-2-hydroxyethoxy)-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]butan-1-ol (CID 134252006) is 4-[3-[2-[2-(1,1-difluoro-2-hydroxyethoxy)-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]butan-1-ol.
What is the SMILES notation for 4-[3-[2-[2-(1,1-difluoro-2-hydroxyethoxy)-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]butan-1-ol?
The canonical SMILES for 4-[3-[2-[2-(1,1-difluoro-2-hydroxyethoxy)-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]butan-1-ol is OCCCCOCC(O)COCCOCC(F)(F)OC(F)(F)CO.
What is the InChIKey of 4-[3-[2-[2-(1,1-difluoro-2-hydroxyethoxy)-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]butan-1-ol?
The InChIKey is ORADBWUBWKGFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F4O7/c14-12(15,9-19)24-13(16,17)10-23-6-5-22-8-11(20)7-21-4-2-1-3-18/h11,18-20H,1-10H2.
What are the key properties of 4-[3-[2-[2-(1,1-difluoro-2-hydroxyethoxy)-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]butan-1-ol?
4-[3-[2-[2-(1,1-difluoro-2-hydroxyethoxy)-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]butan-1-ol has a molecular weight of 368.32 g/mol, XLogP of 0.36, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[2-(1,1-difluoro-2-hydroxyethoxy)-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]butan-1-ol is sourced from PubChem (CID 134252006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).