2-ethyl-4-methyl-3-oxo-2-(2,2,2-trifluoroethyl)pent-4-enoic acid

C10H13F3O3 — CID 172848758

IUPAC2-ethyl-4-methyl-3-oxo-2-(2,2,2-trifluoroethyl)pent-4-enoic acid
SMILESC=C(C)C(=O)C(CC)(CC(F)(F)F)C(=O)O
InChIInChI=1S/C10H13F3O3/c1-4-9(8(15)16,5-10(11,12)13)7(14)6(2)3/h2,4-5H2,1,3H3,(H,15,16)
InChIKeyXUBKBSCVIIRGDW-UHFFFAOYSA-N
MW238.20 g/mol
LogP2.57
Rot. Bonds5

About 2-ethyl-4-methyl-3-oxo-2-(2,2,2-trifluoroethyl)pent-4-enoic acid

2-ethyl-4-methyl-3-oxo-2-(2,2,2-trifluoroethyl)pent-4-enoic acid (PubChem CID 172848758) has the molecular formula C10H13F3O3 and a molecular weight of 238.20 g/mol. Its IUPAC name is 2-ethyl-4-methyl-3-oxo-2-(2,2,2-trifluoroethyl)pent-4-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-methyl-3-oxo-2-(2,2,2-trifluoroethyl)pent-4-enoic acid
PubChem CID172848758
Molecular FormulaC10H13F3O3
Molecular Weight238.20 g/mol
Exact Mass238.08
IUPAC Name2-ethyl-4-methyl-3-oxo-2-(2,2,2-trifluoroethyl)pent-4-enoic acid
SMILESC=C(C)C(=O)C(CC)(CC(F)(F)F)C(=O)O
InChIInChI=1S/C10H13F3O3/c1-4-9(8(15)16,5-10(11,12)13)7(14)6(2)3/h2,4-5H2,1,3H3,(H,15,16)
InChIKeyXUBKBSCVIIRGDW-UHFFFAOYSA-N
XLogP2.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-ethyl-4-methyl-3-oxo-2-(2,2,2-trifluoroethyl)pent-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-3-oxo-2-(2,2,2-trifluoroethyl)pent-4-enoic acid?
The IUPAC name of 2-ethyl-4-methyl-3-oxo-2-(2,2,2-trifluoroethyl)pent-4-enoic acid (CID 172848758) is 2-ethyl-4-methyl-3-oxo-2-(2,2,2-trifluoroethyl)pent-4-enoic acid.
What is the SMILES notation for 2-ethyl-4-methyl-3-oxo-2-(2,2,2-trifluoroethyl)pent-4-enoic acid?
The canonical SMILES for 2-ethyl-4-methyl-3-oxo-2-(2,2,2-trifluoroethyl)pent-4-enoic acid is C=C(C)C(=O)C(CC)(CC(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethyl-4-methyl-3-oxo-2-(2,2,2-trifluoroethyl)pent-4-enoic acid?
The InChIKey is XUBKBSCVIIRGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O3/c1-4-9(8(15)16,5-10(11,12)13)7(14)6(2)3/h2,4-5H2,1,3H3,(H,15,16).
What are the key properties of 2-ethyl-4-methyl-3-oxo-2-(2,2,2-trifluoroethyl)pent-4-enoic acid?
2-ethyl-4-methyl-3-oxo-2-(2,2,2-trifluoroethyl)pent-4-enoic acid has a molecular weight of 238.20 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-3-oxo-2-(2,2,2-trifluoroethyl)pent-4-enoic acid is sourced from PubChem (CID 172848758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).