1-but-3-enoxy-3-[2-[[2-[2-(3-but-3-enoxy-2-hydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]propan-2-ol

C21H36F4O9 — CID 161176762

IUPAC1-but-3-enoxy-3-[2-[[2-[2-(3-but-3-enoxy-2-hydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]propan-2-ol
SMILESC=CCCOCC(O)COCCOCOCC(F)(F)OC(F)(F)COCC(O)COCCC=C
InChIInChI=1S/C21H36F4O9/c1-3-5-7-28-11-18(26)13-30-9-10-31-17-33-16-21(24,25)34-20(22,23)15-32-14-19(27)12-29-8-6-4-2/h3-4,18-19,26-27H,1-2,5-17H2
InChIKeyURXLLSIVJPGZCG-UHFFFAOYSA-N
MW508.50 g/mol
LogP2.12
Rot. Bonds25

About 1-but-3-enoxy-3-[2-[[2-[2-(3-but-3-enoxy-2-hydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]propan-2-ol

1-but-3-enoxy-3-[2-[[2-[2-(3-but-3-enoxy-2-hydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]propan-2-ol (PubChem CID 161176762) has the molecular formula C21H36F4O9 and a molecular weight of 508.50 g/mol. Its IUPAC name is 1-but-3-enoxy-3-[2-[[2-[2-(3-but-3-enoxy-2-hydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]propan-2-ol.

Molecular Properties

Compound Name1-but-3-enoxy-3-[2-[[2-[2-(3-but-3-enoxy-2-hydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]propan-2-ol
PubChem CID161176762
Molecular FormulaC21H36F4O9
Molecular Weight508.50 g/mol
Exact Mass508.23
IUPAC Name1-but-3-enoxy-3-[2-[[2-[2-(3-but-3-enoxy-2-hydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]propan-2-ol
SMILESC=CCCOCC(O)COCCOCOCC(F)(F)OC(F)(F)COCC(O)COCCC=C
InChIInChI=1S/C21H36F4O9/c1-3-5-7-28-11-18(26)13-30-9-10-31-17-33-16-21(24,25)34-20(22,23)15-32-14-19(27)12-29-8-6-4-2/h3-4,18-19,26-27H,1-2,5-17H2
InChIKeyURXLLSIVJPGZCG-UHFFFAOYSA-N
XLogP2.12
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 52.12
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enoxy-3-[2-[[2-[2-(3-but-3-enoxy-2-hydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]propan-2-ol?
The IUPAC name of 1-but-3-enoxy-3-[2-[[2-[2-(3-but-3-enoxy-2-hydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]propan-2-ol (CID 161176762) is 1-but-3-enoxy-3-[2-[[2-[2-(3-but-3-enoxy-2-hydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]propan-2-ol.
What is the SMILES notation for 1-but-3-enoxy-3-[2-[[2-[2-(3-but-3-enoxy-2-hydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]propan-2-ol?
The canonical SMILES for 1-but-3-enoxy-3-[2-[[2-[2-(3-but-3-enoxy-2-hydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]propan-2-ol is C=CCCOCC(O)COCCOCOCC(F)(F)OC(F)(F)COCC(O)COCCC=C.
What is the InChIKey of 1-but-3-enoxy-3-[2-[[2-[2-(3-but-3-enoxy-2-hydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]propan-2-ol?
The InChIKey is URXLLSIVJPGZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F4O9/c1-3-5-7-28-11-18(26)13-30-9-10-31-17-33-16-21(24,25)34-20(22,23)15-32-14-19(27)12-29-8-6-4-2/h3-4,18-19,26-27H,1-2,5-17H2.
What are the key properties of 1-but-3-enoxy-3-[2-[[2-[2-(3-but-3-enoxy-2-hydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]propan-2-ol?
1-but-3-enoxy-3-[2-[[2-[2-(3-but-3-enoxy-2-hydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]propan-2-ol has a molecular weight of 508.50 g/mol, XLogP of 2.12, 25 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enoxy-3-[2-[[2-[2-(3-but-3-enoxy-2-hydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]propan-2-ol is sourced from PubChem (CID 161176762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).