[1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2,2-dimethylbutanoate

C17H27F3O4 — CID 58004980

IUPAC[1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CCCC(=O)OCC(F)(F)F)CCCC1
InChIInChI=1S/C17H27F3O4/c1-4-15(2,3)14(22)24-16(9-5-6-10-16)11-7-8-13(21)23-12-17(18,19)20/h4-12H2,1-3H3
InChIKeyZOLLHFOTSJBIGJ-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.55
Rot. Bonds8

About [1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2,2-dimethylbutanoate

[1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2,2-dimethylbutanoate (PubChem CID 58004980) has the molecular formula C17H27F3O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2,2-dimethylbutanoate
PubChem CID58004980
Molecular FormulaC17H27F3O4
Molecular Weight352.39 g/mol
Exact Mass352.19
IUPAC Name[1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CCCC(=O)OCC(F)(F)F)CCCC1
InChIInChI=1S/C17H27F3O4/c1-4-15(2,3)14(22)24-16(9-5-6-10-16)11-7-8-13(21)23-12-17(18,19)20/h4-12H2,1-3H3
InChIKeyZOLLHFOTSJBIGJ-UHFFFAOYSA-N
XLogP4.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2,2-dimethylbutanoate?
The IUPAC name of [1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2,2-dimethylbutanoate (CID 58004980) is [1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(CCCC(=O)OCC(F)(F)F)CCCC1.
What is the InChIKey of [1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2,2-dimethylbutanoate?
The InChIKey is ZOLLHFOTSJBIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3O4/c1-4-15(2,3)14(22)24-16(9-5-6-10-16)11-7-8-13(21)23-12-17(18,19)20/h4-12H2,1-3H3.
What are the key properties of [1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2,2-dimethylbutanoate?
[1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2,2-dimethylbutanoate has a molecular weight of 352.39 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58004980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).