ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate

C8H13F3O3 — CID 139414606

IUPACethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate
SMILESCCOC(=O)CC(C)(O)CC(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-3-14-6(12)4-7(2,13)5-8(9,10)11/h13H,3-5H2,1-2H3
InChIKeyUBOYKWQVJYNZBM-UHFFFAOYSA-N
MW214.18 g/mol
LogP1.64
Rot. Bonds4

About ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate

ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate (PubChem CID 139414606) has the molecular formula C8H13F3O3 and a molecular weight of 214.18 g/mol. Its IUPAC name is ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate.

Molecular Properties

Compound Nameethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate
PubChem CID139414606
Molecular FormulaC8H13F3O3
Molecular Weight214.18 g/mol
Exact Mass214.08
IUPAC Nameethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate
SMILESCCOC(=O)CC(C)(O)CC(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-3-14-6(12)4-7(2,13)5-8(9,10)11/h13H,3-5H2,1-2H3
InChIKeyUBOYKWQVJYNZBM-UHFFFAOYSA-N
XLogP1.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
CID 170871932
ethyl 3-hydroxy-5-methoxy-3-methylpentanoate
CID 62393447
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
ethyl 3-hydroxy-3,6-dimethylheptanoate
CID 62395041
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
ethyl 3-hydroxy-3,7-dimethyloctanoate
CID 3020061
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate
CID 170871929
ethyl 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-3-methylundecanoate
CID 139719370
2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
CID 174526712
potassium (4-ethoxy-2-methyl-4-oxobutan-2-yl)-trifluoroboranuide
CID 170906969
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate?
The IUPAC name of ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate (CID 139414606) is ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate.
What is the SMILES notation for ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate?
The canonical SMILES for ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate is CCOC(=O)CC(C)(O)CC(F)(F)F.
What is the InChIKey of ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate?
The InChIKey is UBOYKWQVJYNZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O3/c1-3-14-6(12)4-7(2,13)5-8(9,10)11/h13H,3-5H2,1-2H3.
What are the key properties of ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate?
ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate has a molecular weight of 214.18 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate is sourced from PubChem (CID 139414606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).