methyl 4-methyl-5-oxo-2-(trifluoromethyl)pent-4-enoate

C8H9F3O3 — CID 141160375

IUPACmethyl 4-methyl-5-oxo-2-(trifluoromethyl)pent-4-enoate
SMILESCOC(=O)C(CC(C)=C=O)C(F)(F)F
InChIInChI=1S/C8H9F3O3/c1-5(4-12)3-6(7(13)14-2)8(9,10)11/h6H,3H2,1-2H3
InChIKeyRGRJILWYPSAUSJ-UHFFFAOYSA-N
MW210.15 g/mol
LogP1.51
Rot. Bonds3

About methyl 4-methyl-5-oxo-2-(trifluoromethyl)pent-4-enoate

methyl 4-methyl-5-oxo-2-(trifluoromethyl)pent-4-enoate (PubChem CID 141160375) has the molecular formula C8H9F3O3 and a molecular weight of 210.15 g/mol. Its IUPAC name is methyl 4-methyl-5-oxo-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 4-methyl-5-oxo-2-(trifluoromethyl)pent-4-enoate
PubChem CID141160375
Molecular FormulaC8H9F3O3
Molecular Weight210.15 g/mol
Exact Mass210.05
IUPAC Namemethyl 4-methyl-5-oxo-2-(trifluoromethyl)pent-4-enoate
SMILESCOC(=O)C(CC(C)=C=O)C(F)(F)F
InChIInChI=1S/C8H9F3O3/c1-5(4-12)3-6(7(13)14-2)8(9,10)11/h6H,3H2,1-2H3
InChIKeyRGRJILWYPSAUSJ-UHFFFAOYSA-N
XLogP1.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-5-oxo-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of methyl 4-methyl-5-oxo-2-(trifluoromethyl)pent-4-enoate (CID 141160375) is methyl 4-methyl-5-oxo-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for methyl 4-methyl-5-oxo-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for methyl 4-methyl-5-oxo-2-(trifluoromethyl)pent-4-enoate is COC(=O)C(CC(C)=C=O)C(F)(F)F.
What is the InChIKey of methyl 4-methyl-5-oxo-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is RGRJILWYPSAUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O3/c1-5(4-12)3-6(7(13)14-2)8(9,10)11/h6H,3H2,1-2H3.
What are the key properties of methyl 4-methyl-5-oxo-2-(trifluoromethyl)pent-4-enoate?
methyl 4-methyl-5-oxo-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 210.15 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-5-oxo-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 141160375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).