(2R)-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]pent-4-enoic acid

C9H11F3O4 — CID 101154215

IUPAC(2R)-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]pent-4-enoic acid
SMILESC=CC[C@H](CC(=O)OCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H11F3O4/c1-2-3-6(8(14)15)4-7(13)16-5-9(10,11)12/h2,6H,1,3-5H2,(H,14,15)/t6-/m1/s1
InChIKeyKFAKNIGZHZXEBC-ZCFIWIBFSA-N
MW240.18 g/mol
LogP1.76
Rot. Bonds6

About (2R)-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]pent-4-enoic acid

(2R)-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]pent-4-enoic acid (PubChem CID 101154215) has the molecular formula C9H11F3O4 and a molecular weight of 240.18 g/mol. Its IUPAC name is (2R)-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]pent-4-enoic acid.

Molecular Properties

Compound Name(2R)-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]pent-4-enoic acid
PubChem CID101154215
Molecular FormulaC9H11F3O4
Molecular Weight240.18 g/mol
Exact Mass240.06
IUPAC Name(2R)-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]pent-4-enoic acid
SMILESC=CC[C@H](CC(=O)OCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H11F3O4/c1-2-3-6(8(14)15)4-7(13)16-5-9(10,11)12/h2,6H,1,3-5H2,(H,14,15)/t6-/m1/s1
InChIKeyKFAKNIGZHZXEBC-ZCFIWIBFSA-N
XLogP1.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]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 (2R)-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]pent-4-enoic acid?
The IUPAC name of (2R)-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]pent-4-enoic acid (CID 101154215) is (2R)-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]pent-4-enoic acid.
What is the SMILES notation for (2R)-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]pent-4-enoic acid?
The canonical SMILES for (2R)-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]pent-4-enoic acid is C=CC[C@H](CC(=O)OCC(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]pent-4-enoic acid?
The InChIKey is KFAKNIGZHZXEBC-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H11F3O4/c1-2-3-6(8(14)15)4-7(13)16-5-9(10,11)12/h2,6H,1,3-5H2,(H,14,15)/t6-/m1/s1.
What are the key properties of (2R)-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]pent-4-enoic acid?
(2R)-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]pent-4-enoic acid has a molecular weight of 240.18 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]pent-4-enoic acid is sourced from PubChem (CID 101154215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).