ethyl 3-hydroxy-2-(2,2,2-trifluoroethyl)pentanoate

C9H15F3O3 — CID 15512409

IUPACethyl 3-hydroxy-2-(2,2,2-trifluoroethyl)pentanoate
SMILESCCOC(=O)C(CC(F)(F)F)C(O)CC
InChIInChI=1S/C9H15F3O3/c1-3-7(13)6(5-9(10,11)12)8(14)15-4-2/h6-7,13H,3-5H2,1-2H3
InChIKeyWWRJSIYHVNZSJP-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.89
Rot. Bonds5

About ethyl 3-hydroxy-2-(2,2,2-trifluoroethyl)pentanoate

ethyl 3-hydroxy-2-(2,2,2-trifluoroethyl)pentanoate (PubChem CID 15512409) has the molecular formula C9H15F3O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-(2,2,2-trifluoroethyl)pentanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-(2,2,2-trifluoroethyl)pentanoate
PubChem CID15512409
Molecular FormulaC9H15F3O3
Molecular Weight228.21 g/mol
Exact Mass228.10
IUPAC Nameethyl 3-hydroxy-2-(2,2,2-trifluoroethyl)pentanoate
SMILESCCOC(=O)C(CC(F)(F)F)C(O)CC
InChIInChI=1S/C9H15F3O3/c1-3-7(13)6(5-9(10,11)12)8(14)15-4-2/h6-7,13H,3-5H2,1-2H3
InChIKeyWWRJSIYHVNZSJP-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-(2,2,2-trifluoroethyl)pentanoate?
The IUPAC name of ethyl 3-hydroxy-2-(2,2,2-trifluoroethyl)pentanoate (CID 15512409) is ethyl 3-hydroxy-2-(2,2,2-trifluoroethyl)pentanoate.
What is the SMILES notation for ethyl 3-hydroxy-2-(2,2,2-trifluoroethyl)pentanoate?
The canonical SMILES for ethyl 3-hydroxy-2-(2,2,2-trifluoroethyl)pentanoate is CCOC(=O)C(CC(F)(F)F)C(O)CC.
What is the InChIKey of ethyl 3-hydroxy-2-(2,2,2-trifluoroethyl)pentanoate?
The InChIKey is WWRJSIYHVNZSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3/c1-3-7(13)6(5-9(10,11)12)8(14)15-4-2/h6-7,13H,3-5H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-2-(2,2,2-trifluoroethyl)pentanoate?
ethyl 3-hydroxy-2-(2,2,2-trifluoroethyl)pentanoate has a molecular weight of 228.21 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-(2,2,2-trifluoroethyl)pentanoate is sourced from PubChem (CID 15512409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).