1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]oct-7-en-2-ol

C16H17F15O4 — CID 21195206

IUPAC1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]oct-7-en-2-ol
SMILESC=CCCCCC(O)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F15O4/c1-2-3-4-5-6-9(32)7-33-8-10(17,18)34-15(28,29)16(30,31)35-14(26,27)12(21,22)11(19,20)13(23,24)25/h2,9,32H,1,3-8H2
InChIKeyWOUIGXWBMBXIAE-UHFFFAOYSA-N
MW558.28 g/mol
LogP6.35
Rot. Bonds16

About 1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]oct-7-en-2-ol

1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]oct-7-en-2-ol (PubChem CID 21195206) has the molecular formula C16H17F15O4 and a molecular weight of 558.28 g/mol. Its IUPAC name is 1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]oct-7-en-2-ol.

Molecular Properties

Compound Name1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]oct-7-en-2-ol
PubChem CID21195206
Molecular FormulaC16H17F15O4
Molecular Weight558.28 g/mol
Exact Mass558.09
IUPAC Name1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]oct-7-en-2-ol
SMILESC=CCCCCC(O)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F15O4/c1-2-3-4-5-6-9(32)7-33-8-10(17,18)34-15(28,29)16(30,31)35-14(26,27)12(21,22)11(19,20)13(23,24)25/h2,9,32H,1,3-8H2
InChIKeyWOUIGXWBMBXIAE-UHFFFAOYSA-N
XLogP6.35
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.28
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]oct-7-en-2-ol?
The IUPAC name of 1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]oct-7-en-2-ol (CID 21195206) is 1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]oct-7-en-2-ol.
What is the SMILES notation for 1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]oct-7-en-2-ol?
The canonical SMILES for 1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]oct-7-en-2-ol is C=CCCCCC(O)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]oct-7-en-2-ol?
The InChIKey is WOUIGXWBMBXIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F15O4/c1-2-3-4-5-6-9(32)7-33-8-10(17,18)34-15(28,29)16(30,31)35-14(26,27)12(21,22)11(19,20)13(23,24)25/h2,9,32H,1,3-8H2.
What are the key properties of 1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]oct-7-en-2-ol?
1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]oct-7-en-2-ol has a molecular weight of 558.28 g/mol, XLogP of 6.35, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]oct-7-en-2-ol is sourced from PubChem (CID 21195206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).