1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]dec-9-en-2-ol

C18H21F15O4 — CID 21195219

IUPAC1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]dec-9-en-2-ol
SMILESC=CCCCCCCC(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/C18H21F15O4/c1-2-3-4-5-6-7-8-11(34)9-35-10-12(19,20)36-17(30,31)18(32,33)37-16(28,29)14(23,24)13(21,22)15(25,26)27/h2,11,34H,1,3-10H2
InChIKeyYXBXUTOVPLGAAU-UHFFFAOYSA-N
MW586.33 g/mol
LogP7.13
Rot. Bonds18

About 1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]dec-9-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]dec-9-en-2-ol (PubChem CID 21195219) has the molecular formula C18H21F15O4 and a molecular weight of 586.33 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]dec-9-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]dec-9-en-2-ol
PubChem CID21195219
Molecular FormulaC18H21F15O4
Molecular Weight586.33 g/mol
Exact Mass586.12
IUPAC Name1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]dec-9-en-2-ol
SMILESC=CCCCCCCC(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/C18H21F15O4/c1-2-3-4-5-6-7-8-11(34)9-35-10-12(19,20)36-17(30,31)18(32,33)37-16(28,29)14(23,24)13(21,22)15(25,26)27/h2,11,34H,1,3-10H2
InChIKeyYXBXUTOVPLGAAU-UHFFFAOYSA-N
XLogP7.13
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.33
LogP ≤ 57.13
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]dec-9-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]dec-9-en-2-ol (CID 21195219) is 1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]dec-9-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]dec-9-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]dec-9-en-2-ol is C=CCCCCCCC(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]dec-9-en-2-ol?
The InChIKey is YXBXUTOVPLGAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F15O4/c1-2-3-4-5-6-7-8-11(34)9-35-10-12(19,20)36-17(30,31)18(32,33)37-16(28,29)14(23,24)13(21,22)15(25,26)27/h2,11,34H,1,3-10H2.
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]dec-9-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]dec-9-en-2-ol has a molecular weight of 586.33 g/mol, XLogP of 7.13, 18 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]dec-9-en-2-ol is sourced from PubChem (CID 21195219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).