2,2,2-trifluoroethyl 3-ethyl-3-hydroxypentanoate

C9H15F3O3 — CID 58559960

IUPAC2,2,2-trifluoroethyl 3-ethyl-3-hydroxypentanoate
SMILESCCC(O)(CC)CC(=O)OCC(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-3-8(14,4-2)5-7(13)15-6-9(10,11)12/h14H,3-6H2,1-2H3
InChIKeyUXWHRIYCINFMKY-UHFFFAOYSA-N
MW228.21 g/mol
LogP2.03
Rot. Bonds5

About 2,2,2-trifluoroethyl 3-ethyl-3-hydroxypentanoate

2,2,2-trifluoroethyl 3-ethyl-3-hydroxypentanoate (PubChem CID 58559960) has the molecular formula C9H15F3O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-ethyl-3-hydroxypentanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-ethyl-3-hydroxypentanoate
PubChem CID58559960
Molecular FormulaC9H15F3O3
Molecular Weight228.21 g/mol
Exact Mass228.10
IUPAC Name2,2,2-trifluoroethyl 3-ethyl-3-hydroxypentanoate
SMILESCCC(O)(CC)CC(=O)OCC(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-3-8(14,4-2)5-7(13)15-6-9(10,11)12/h14H,3-6H2,1-2H3
InChIKeyUXWHRIYCINFMKY-UHFFFAOYSA-N
XLogP2.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Fluoromevalonolactone
CID 119214
Ethyl 2,2-difluoro-3-hydroxy-3-methylbutanoate
CID 10487666
Ethyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate
CID 25146776
2,2-Difluoro-2-(4-methoxyoxan-4-yl)acetic acid
CID 136575791
(4R)-4-hydroxy-4-(trifluoromethyl)oxan-2-one
CID 25323970
2,2,4-Trifluoro-3,5-dihydroxy-3-methylpentanoic acid
CID 90876786
2-Fluoro-3-hydroxy-2-trifluoromethyl-pentanoic acid ethyl ester
CID 15698177
Ethyl 3-ethyl-2-fluoro-3-hydroxypentanoate
CID 11116872
Ethyl 2-fluoro-3-hydroxy-3,4,4-trimethylpentanoate
CID 13334104
Ethyl 3-tert-butylperoxy-4,4,5,5-tetrafluoro-3-hydroxypentanoate
CID 14690897
3-Ethyl-2,2-difluoro-3-hydroxypentanoic acid
CID 10487667
2,2-Difluoro-3-hydroxy-4-methylpentanoic acid ethyl ester
CID 11171572

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-ethyl-3-hydroxypentanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-ethyl-3-hydroxypentanoate (CID 58559960) is 2,2,2-trifluoroethyl 3-ethyl-3-hydroxypentanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-ethyl-3-hydroxypentanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-ethyl-3-hydroxypentanoate is CCC(O)(CC)CC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-ethyl-3-hydroxypentanoate?
The InChIKey is UXWHRIYCINFMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3/c1-3-8(14,4-2)5-7(13)15-6-9(10,11)12/h14H,3-6H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 3-ethyl-3-hydroxypentanoate?
2,2,2-trifluoroethyl 3-ethyl-3-hydroxypentanoate has a molecular weight of 228.21 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-ethyl-3-hydroxypentanoate is sourced from PubChem (CID 58559960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).