1-[3-(but-3-enoxymethoxy)-2-hydroxypropoxy]-3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]propan-2-ol

C23H40F6O13 — CID 165103583

IUPAC1-[3-(but-3-enoxymethoxy)-2-hydroxypropoxy]-3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]propan-2-ol
SMILESC=CCCOCOCC(O)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCO
InChIInChI=1S/C23H40F6O13/c1-2-3-5-37-17-40-14-20(33)12-38-11-18(31)10-35-7-8-36-15-21(24,25)41-23(28,29)42-22(26,27)16-39-13-19(32)9-34-6-4-30/h2,18-20,30-33H,1,3-17H2
InChIKeyYTFXMCNQNMLWTI-UHFFFAOYSA-N
MW638.55 g/mol
LogP0.48
Rot. Bonds30

About 1-[3-(but-3-enoxymethoxy)-2-hydroxypropoxy]-3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]propan-2-ol

1-[3-(but-3-enoxymethoxy)-2-hydroxypropoxy]-3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]propan-2-ol (PubChem CID 165103583) has the molecular formula C23H40F6O13 and a molecular weight of 638.55 g/mol. Its IUPAC name is 1-[3-(but-3-enoxymethoxy)-2-hydroxypropoxy]-3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]propan-2-ol.

Molecular Properties

Compound Name1-[3-(but-3-enoxymethoxy)-2-hydroxypropoxy]-3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]propan-2-ol
PubChem CID165103583
Molecular FormulaC23H40F6O13
Molecular Weight638.55 g/mol
Exact Mass638.24
IUPAC Name1-[3-(but-3-enoxymethoxy)-2-hydroxypropoxy]-3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]propan-2-ol
SMILESC=CCCOCOCC(O)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCO
InChIInChI=1S/C23H40F6O13/c1-2-3-5-37-17-40-14-20(33)12-38-11-18(31)10-35-7-8-36-15-21(24,25)41-23(28,29)42-22(26,27)16-39-13-19(32)9-34-6-4-30/h2,18-20,30-33H,1,3-17H2
InChIKeyYTFXMCNQNMLWTI-UHFFFAOYSA-N
XLogP0.48
TPSA163.99 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.55
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(but-3-enoxymethoxy)-2-hydroxypropoxy]-3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]propan-2-ol?
The IUPAC name of 1-[3-(but-3-enoxymethoxy)-2-hydroxypropoxy]-3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]propan-2-ol (CID 165103583) is 1-[3-(but-3-enoxymethoxy)-2-hydroxypropoxy]-3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]propan-2-ol.
What is the SMILES notation for 1-[3-(but-3-enoxymethoxy)-2-hydroxypropoxy]-3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]propan-2-ol?
The canonical SMILES for 1-[3-(but-3-enoxymethoxy)-2-hydroxypropoxy]-3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]propan-2-ol is C=CCCOCOCC(O)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCO.
What is the InChIKey of 1-[3-(but-3-enoxymethoxy)-2-hydroxypropoxy]-3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]propan-2-ol?
The InChIKey is YTFXMCNQNMLWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F6O13/c1-2-3-5-37-17-40-14-20(33)12-38-11-18(31)10-35-7-8-36-15-21(24,25)41-23(28,29)42-22(26,27)16-39-13-19(32)9-34-6-4-30/h2,18-20,30-33H,1,3-17H2.
What are the key properties of 1-[3-(but-3-enoxymethoxy)-2-hydroxypropoxy]-3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]propan-2-ol?
1-[3-(but-3-enoxymethoxy)-2-hydroxypropoxy]-3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]propan-2-ol has a molecular weight of 638.55 g/mol, XLogP of 0.48, 30 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(but-3-enoxymethoxy)-2-hydroxypropoxy]-3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]propan-2-ol is sourced from PubChem (CID 165103583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).