methyl 3-acetyl-2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate

C9H11F3O5 — CID 3537169

IUPACmethyl 3-acetyl-2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate
SMILESCOC(=O)C(O)(C(C(C)=O)C(C)=O)C(F)(F)F
InChIInChI=1S/C9H11F3O5/c1-4(13)6(5(2)14)8(16,7(15)17-3)9(10,11)12/h6,16H,1-3H3
InChIKeyJLBNWXVIVMVDHB-UHFFFAOYSA-N
MW256.18 g/mol
LogP0.25
Rot. Bonds4

About methyl 3-acetyl-2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate

methyl 3-acetyl-2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate (PubChem CID 3537169) has the molecular formula C9H11F3O5 and a molecular weight of 256.18 g/mol. Its IUPAC name is methyl 3-acetyl-2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Namemethyl 3-acetyl-2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate
PubChem CID3537169
Molecular FormulaC9H11F3O5
Molecular Weight256.18 g/mol
Exact Mass256.06
IUPAC Namemethyl 3-acetyl-2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate
SMILESCOC(=O)C(O)(C(C(C)=O)C(C)=O)C(F)(F)F
InChIInChI=1S/C9H11F3O5/c1-4(13)6(5(2)14)8(16,7(15)17-3)9(10,11)12/h6,16H,1-3H3
InChIKeyJLBNWXVIVMVDHB-UHFFFAOYSA-N
XLogP0.25
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate?
The IUPAC name of methyl 3-acetyl-2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate (CID 3537169) is methyl 3-acetyl-2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for methyl 3-acetyl-2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate?
The canonical SMILES for methyl 3-acetyl-2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate is COC(=O)C(O)(C(C(C)=O)C(C)=O)C(F)(F)F.
What is the InChIKey of methyl 3-acetyl-2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate?
The InChIKey is JLBNWXVIVMVDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O5/c1-4(13)6(5(2)14)8(16,7(15)17-3)9(10,11)12/h6,16H,1-3H3.
What are the key properties of methyl 3-acetyl-2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate?
methyl 3-acetyl-2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate has a molecular weight of 256.18 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 3537169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).