2-(2-butoxyethoxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

C12H17F7O4 — CID 91693673

IUPAC2-(2-butoxyethoxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCOCCOCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F7O4/c1-2-3-4-21-5-6-22-7-8-23-9(20)10(13,14)11(15,16)12(17,18)19/h2-8H2,1H3
InChIKeyRGLAKFJGHIKBNF-UHFFFAOYSA-N
MW358.25 g/mol
LogP3.20
Rot. Bonds11

About 2-(2-butoxyethoxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

2-(2-butoxyethoxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91693673) has the molecular formula C12H17F7O4 and a molecular weight of 358.25 g/mol. Its IUPAC name is 2-(2-butoxyethoxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name2-(2-butoxyethoxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91693673
Molecular FormulaC12H17F7O4
Molecular Weight358.25 g/mol
Exact Mass358.10
IUPAC Name2-(2-butoxyethoxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCOCCOCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F7O4/c1-2-3-4-21-5-6-22-7-8-23-9(20)10(13,14)11(15,16)12(17,18)19/h2-8H2,1H3
InChIKeyRGLAKFJGHIKBNF-UHFFFAOYSA-N
XLogP3.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-butoxyethoxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 2-(2-butoxyethoxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91693673) is 2-(2-butoxyethoxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 2-(2-butoxyethoxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 2-(2-butoxyethoxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCOCCOCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(2-butoxyethoxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is RGLAKFJGHIKBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F7O4/c1-2-3-4-21-5-6-22-7-8-23-9(20)10(13,14)11(15,16)12(17,18)19/h2-8H2,1H3.
What are the key properties of 2-(2-butoxyethoxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
2-(2-butoxyethoxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 358.25 g/mol, XLogP of 3.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethoxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91693673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).