ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate

C8H11F3O4 — CID 171492937

IUPACethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C(O)(CC(C)=O)C(F)(F)F
InChIInChI=1S/C8H11F3O4/c1-3-15-6(13)7(14,4-5(2)12)8(9,10)11/h14H,3-4H2,1-2H3
InChIKeyZEKFGUAJPVTAOS-UHFFFAOYSA-N
MW228.17 g/mol
LogP0.82
Rot. Bonds4

About ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate

ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate (PubChem CID 171492937) has the molecular formula C8H11F3O4 and a molecular weight of 228.17 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate
PubChem CID171492937
Molecular FormulaC8H11F3O4
Molecular Weight228.17 g/mol
Exact Mass228.06
IUPAC Nameethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C(O)(CC(C)=O)C(F)(F)F
InChIInChI=1S/C8H11F3O4/c1-3-15-6(13)7(14,4-5(2)12)8(9,10)11/h14H,3-4H2,1-2H3
InChIKeyZEKFGUAJPVTAOS-UHFFFAOYSA-N
XLogP0.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Pentanoic acid, 2-hydroxy-4-oxo-2-(trifluoromethyl)-, methyl ester
CID 11229628
Ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
CID 59636507
4-O-ethyl 1-O-methyl 3-acetyl-2-hydroxy-2-(trifluoromethyl)butanedioate
CID 14434352
Ethyl 2-hydroxy-2-methyl-4-oxopentanoate
CID 11819507
Ethyl 2-ethyl-2-hydroxy-4-oxopentanoate
CID 57019487
Methyl 3-acetyl-2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate
CID 3537169
Dimethyl 2-hydroxy-2-(2,2,2-trifluoroethyl)butanedioate
CID 15006649
Ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate
CID 88933956
3-(1-Carboxy-3,3-difluorobutoxy)-4,4,4-trifluoro-3-methylbutanoic acid
CID 89339618
Ethyl 2-hydroxy-2-(trifluoromethyl)pentanoate
CID 154172406
Ethyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate
CID 155658048
Ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate
CID 155658123

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate?
The IUPAC name of ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate (CID 171492937) is ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate?
The canonical SMILES for ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate is CCOC(=O)C(O)(CC(C)=O)C(F)(F)F.
What is the InChIKey of ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate?
The InChIKey is ZEKFGUAJPVTAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O4/c1-3-15-6(13)7(14,4-5(2)12)8(9,10)11/h14H,3-4H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate?
ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate has a molecular weight of 228.17 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 171492937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).