[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

C12H14F6O5 — CID 130305178

IUPAC[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESCC1(OC(=O)COC(=O)C(O)(C(F)(F)F)C(F)(F)F)CCCC1
InChIInChI=1S/C12H14F6O5/c1-9(4-2-3-5-9)23-7(19)6-22-8(20)10(21,11(13,14)15)12(16,17)18/h21H,2-6H2,1H3
InChIKeyHBNUEYNXOCJKDB-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.26
Rot. Bonds4

About [2-(1-methylcyclopentyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (PubChem CID 130305178) has the molecular formula C12H14F6O5 and a molecular weight of 352.23 g/mol. Its IUPAC name is [2-(1-methylcyclopentyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
PubChem CID130305178
Molecular FormulaC12H14F6O5
Molecular Weight352.23 g/mol
Exact Mass352.07
IUPAC Name[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESCC1(OC(=O)COC(=O)C(O)(C(F)(F)F)C(F)(F)F)CCCC1
InChIInChI=1S/C12H14F6O5/c1-9(4-2-3-5-9)23-7(19)6-22-8(20)10(21,11(13,14)15)12(16,17)18/h21H,2-6H2,1H3
InChIKeyHBNUEYNXOCJKDB-UHFFFAOYSA-N
XLogP2.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(1-methylcyclopentyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 59814208
methane;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 161322097
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 3-ethyl-2,2,3-trimethylpentanoate
CID 123644548
[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2-methoxyacetate
CID 58100469
tris(1-methylcyclohexyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 154107750
2-methylprop-2-enyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 164845167
(1-methylcyclohexyl) 2,3,3-trimethyl-2-(trifluoromethyl)butanoate
CID 154539206
2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate
CID 155650708
[2-[[5-(3,3-dimethylpent-1-en-2-yloxy)-2-methyl-2-adamantyl]oxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 146966633
3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid
CID 170442705
(1-methylcyclopentyl) 2-iodo-2-(trifluoromethyl)pentanoate
CID 162555204
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-methylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-methylbutanoate
CID 160921526

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylcyclopentyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The IUPAC name of [2-(1-methylcyclopentyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (CID 130305178) is [2-(1-methylcyclopentyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.
What is the SMILES notation for [2-(1-methylcyclopentyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The canonical SMILES for [2-(1-methylcyclopentyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is CC1(OC(=O)COC(=O)C(O)(C(F)(F)F)C(F)(F)F)CCCC1.
What is the InChIKey of [2-(1-methylcyclopentyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The InChIKey is HBNUEYNXOCJKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O5/c1-9(4-2-3-5-9)23-7(19)6-22-8(20)10(21,11(13,14)15)12(16,17)18/h21H,2-6H2,1H3.
What are the key properties of [2-(1-methylcyclopentyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate has a molecular weight of 352.23 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylcyclopentyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 130305178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).