[(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate

C16H23F3O4 — CID 20608163

IUPAC[(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate
SMILESCCC1CC(CC)C(C(OC(=O)C(F)(F)F)C2CCOC2=O)C1
InChIInChI=1S/C16H23F3O4/c1-3-9-7-10(4-2)12(8-9)13(11-5-6-22-14(11)20)23-15(21)16(17,18)19/h9-13H,3-8H2,1-2H3
InChIKeyJSSNTESJMUJWGQ-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.49
Rot. Bonds5

About [(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate

[(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate (PubChem CID 20608163) has the molecular formula C16H23F3O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is [(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate
PubChem CID20608163
Molecular FormulaC16H23F3O4
Molecular Weight336.35 g/mol
Exact Mass336.15
IUPAC Name[(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate
SMILESCCC1CC(CC)C(C(OC(=O)C(F)(F)F)C2CCOC2=O)C1
InChIInChI=1S/C16H23F3O4/c1-3-9-7-10(4-2)12(8-9)13(11-5-6-22-14(11)20)23-15(21)16(17,18)19/h9-13H,3-8H2,1-2H3
InChIKeyJSSNTESJMUJWGQ-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate (CID 20608163) is [(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate is CCC1CC(CC)C(C(OC(=O)C(F)(F)F)C2CCOC2=O)C1.
What is the InChIKey of [(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate?
The InChIKey is JSSNTESJMUJWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O4/c1-3-9-7-10(4-2)12(8-9)13(11-5-6-22-14(11)20)23-15(21)16(17,18)19/h9-13H,3-8H2,1-2H3.
What are the key properties of [(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate?
[(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate has a molecular weight of 336.35 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 20608163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).