[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

C15H20F6O5 — CID 130305187

IUPAC[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESCCC1(OC(=O)C(C)(C)OC(=O)C(O)(C(F)(F)F)C(F)(F)F)CCCC1
InChIInChI=1S/C15H20F6O5/c1-4-12(7-5-6-8-12)26-9(22)11(2,3)25-10(23)13(24,14(16,17)18)15(19,20)21/h24H,4-8H2,1-3H3
InChIKeySDOAZFUHZLKPJE-UHFFFAOYSA-N
MW394.31 g/mol
LogP3.43
Rot. Bonds5

About [1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (PubChem CID 130305187) has the molecular formula C15H20F6O5 and a molecular weight of 394.31 g/mol. Its IUPAC name is [1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
PubChem CID130305187
Molecular FormulaC15H20F6O5
Molecular Weight394.31 g/mol
Exact Mass394.12
IUPAC Name[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESCCC1(OC(=O)C(C)(C)OC(=O)C(O)(C(F)(F)F)C(F)(F)F)CCCC1
InChIInChI=1S/C15H20F6O5/c1-4-12(7-5-6-8-12)26-9(22)11(2,3)25-10(23)13(24,14(16,17)18)15(19,20)21/h24H,4-8H2,1-3H3
InChIKeySDOAZFUHZLKPJE-UHFFFAOYSA-N
XLogP3.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethyl]cyclohexyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 166910322
(1-ethylcyclopentyl) 2,2,3-trimethylbutanoate
CID 123394961
2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 170287788
(1-ethylcyclopentyl) 2-methyl-2-propan-2-ylpentanoate
CID 70649113
(1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate
CID 123431668
pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 88551593
4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-ethyl-2-methylbutanedioate
CID 70934689
(1-ethylcyclopentyl) 2-methyl-2-(trimethylsilylmethyl)butanoate
CID 58820878
(1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 70989498
1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate
CID 58372407
1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59002497
(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162117868

Frequently Asked Questions

What is the IUPAC name of [1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The IUPAC name of [1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (CID 130305187) is [1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.
What is the SMILES notation for [1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The canonical SMILES for [1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is CCC1(OC(=O)C(C)(C)OC(=O)C(O)(C(F)(F)F)C(F)(F)F)CCCC1.
What is the InChIKey of [1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The InChIKey is SDOAZFUHZLKPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F6O5/c1-4-12(7-5-6-8-12)26-9(22)11(2,3)25-10(23)13(24,14(16,17)18)15(19,20)21/h24H,4-8H2,1-3H3.
What are the key properties of [1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate has a molecular weight of 394.31 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 130305187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).