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

C7H9F3O4 — CID 11229628

IUPACmethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate
SMILESCOC(=O)C(O)(CC(C)=O)C(F)(F)F
InChIInChI=1S/C7H9F3O4/c1-4(11)3-6(13,5(12)14-2)7(8,9)10/h13H,3H2,1-2H3
InChIKeyVWTPWWHZRITQOQ-UHFFFAOYSA-N
MW214.14 g/mol
LogP0.43
Rot. Bonds3

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

methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate (PubChem CID 11229628) has the molecular formula C7H9F3O4 and a molecular weight of 214.14 g/mol. Its IUPAC name is methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate
PubChem CID11229628
Molecular FormulaC7H9F3O4
Molecular Weight214.14 g/mol
Exact Mass214.05
IUPAC Namemethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate
SMILESCOC(=O)C(O)(CC(C)=O)C(F)(F)F
InChIInChI=1S/C7H9F3O4/c1-4(11)3-6(13,5(12)14-2)7(8,9)10/h13H,3H2,1-2H3
InChIKeyVWTPWWHZRITQOQ-UHFFFAOYSA-N
XLogP0.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate?
The IUPAC name of methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate (CID 11229628) is methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate?
The canonical SMILES for methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate is COC(=O)C(O)(CC(C)=O)C(F)(F)F.
What is the InChIKey of methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate?
The InChIKey is VWTPWWHZRITQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O4/c1-4(11)3-6(13,5(12)14-2)7(8,9)10/h13H,3H2,1-2H3.
What are the key properties of methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate?
methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate has a molecular weight of 214.14 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 11229628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).