ethyl 4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate

C10H15F3O2 — CID 138473181

IUPACethyl 4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate
SMILESC=C(C)CC(CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H15F3O2/c1-4-15-9(14)8(5-7(2)3)6-10(11,12)13/h8H,2,4-6H2,1,3H3
InChIKeyHQCIHYJRFGXWRL-UHFFFAOYSA-N
MW224.22 g/mol
LogP3.08
Rot. Bonds5

About ethyl 4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate

ethyl 4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate (PubChem CID 138473181) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is ethyl 4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate
PubChem CID138473181
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Nameethyl 4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate
SMILESC=C(C)CC(CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H15F3O2/c1-4-15-9(14)8(5-7(2)3)6-10(11,12)13/h8H,2,4-6H2,1,3H3
InChIKeyHQCIHYJRFGXWRL-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate 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 ethyl 4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate?
The IUPAC name of ethyl 4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate (CID 138473181) is ethyl 4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate.
What is the SMILES notation for ethyl 4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate?
The canonical SMILES for ethyl 4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate is C=C(C)CC(CC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate?
The InChIKey is HQCIHYJRFGXWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O2/c1-4-15-9(14)8(5-7(2)3)6-10(11,12)13/h8H,2,4-6H2,1,3H3.
What are the key properties of ethyl 4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate?
ethyl 4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate has a molecular weight of 224.22 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate is sourced from PubChem (CID 138473181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).