(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl) pentanoate

C11H17F3O4 — CID 54367899

IUPAC(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl) pentanoate
SMILESCCCCC(=O)OC(CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C11H17F3O4/c1-3-5-6-9(15)18-8(11(12,13)14)7-10(16)17-4-2/h8H,3-7H2,1-2H3
InChIKeyURBHOPIFCVUSAY-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.60
Rot. Bonds7

About (4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl) pentanoate

(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl) pentanoate (PubChem CID 54367899) has the molecular formula C11H17F3O4 and a molecular weight of 270.25 g/mol. Its IUPAC name is (4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl) pentanoate.

Molecular Properties

Compound Name(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl) pentanoate
PubChem CID54367899
Molecular FormulaC11H17F3O4
Molecular Weight270.25 g/mol
Exact Mass270.11
IUPAC Name(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl) pentanoate
SMILESCCCCC(=O)OC(CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C11H17F3O4/c1-3-5-6-9(15)18-8(11(12,13)14)7-10(16)17-4-2/h8H,3-7H2,1-2H3
InChIKeyURBHOPIFCVUSAY-UHFFFAOYSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl) pentanoate?
The IUPAC name of (4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl) pentanoate (CID 54367899) is (4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl) pentanoate.
What is the SMILES notation for (4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl) pentanoate?
The canonical SMILES for (4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl) pentanoate is CCCCC(=O)OC(CC(=O)OCC)C(F)(F)F.
What is the InChIKey of (4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl) pentanoate?
The InChIKey is URBHOPIFCVUSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O4/c1-3-5-6-9(15)18-8(11(12,13)14)7-10(16)17-4-2/h8H,3-7H2,1-2H3.
What are the key properties of (4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl) pentanoate?
(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl) pentanoate has a molecular weight of 270.25 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl) pentanoate is sourced from PubChem (CID 54367899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).