2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

C13H19F7O6 — CID 91694254

IUPAC2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCOCCOCCOCCOCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H19F7O6/c1-22-2-3-23-4-5-24-6-7-25-8-9-26-10(21)11(14,15)12(16,17)13(18,19)20/h2-9H2,1H3
InChIKeySAKWEGWATBORGR-UHFFFAOYSA-N
MW404.28 g/mol
LogP2.06
Rot. Bonds14

About 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91694254) has the molecular formula C13H19F7O6 and a molecular weight of 404.28 g/mol. Its IUPAC name is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91694254
Molecular FormulaC13H19F7O6
Molecular Weight404.28 g/mol
Exact Mass404.11
IUPAC Name2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCOCCOCCOCCOCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H19F7O6/c1-22-2-3-23-4-5-24-6-7-25-8-9-26-10(21)11(14,15)12(16,17)13(18,19)20/h2-9H2,1H3
InChIKeySAKWEGWATBORGR-UHFFFAOYSA-N
XLogP2.06
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91694254) is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is COCCOCCOCCOCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is SAKWEGWATBORGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F7O6/c1-22-2-3-23-4-5-24-6-7-25-8-9-26-10(21)11(14,15)12(16,17)13(18,19)20/h2-9H2,1H3.
What are the key properties of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 404.28 g/mol, XLogP of 2.06, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91694254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).