(E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid

C14H15F3O2 — CID 82093337

IUPAC(E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
SMILESCC(C)(C)/C(=C\C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O2/c1-13(2,3)11(8-12(18)19)9-4-6-10(7-5-9)14(15,16)17/h4-8H,1-3H3,(H,18,19)/b11-8-
InChIKeyLSXMHHCSZUABJV-FLIBITNWSA-N
MW272.27 g/mol
LogP4.22
Rot. Bonds2

About (E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid

(E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid (PubChem CID 82093337) has the molecular formula C14H15F3O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is (E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
PubChem CID82093337
Molecular FormulaC14H15F3O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name(E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
SMILESCC(C)(C)/C(=C\C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O2/c1-13(2,3)11(8-12(18)19)9-4-6-10(7-5-9)14(15,16)17/h4-8H,1-3H3,(H,18,19)/b11-8-
InChIKeyLSXMHHCSZUABJV-FLIBITNWSA-N
XLogP4.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-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 (E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid?
The IUPAC name of (E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid (CID 82093337) is (E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid.
What is the SMILES notation for (E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid?
The canonical SMILES for (E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid is CC(C)(C)/C(=C\C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid?
The InChIKey is LSXMHHCSZUABJV-FLIBITNWSA-N. The full InChI is InChI=1S/C14H15F3O2/c1-13(2,3)11(8-12(18)19)9-4-6-10(7-5-9)14(15,16)17/h4-8H,1-3H3,(H,18,19)/b11-8-.
What are the key properties of (E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid?
(E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid has a molecular weight of 272.27 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid is sourced from PubChem (CID 82093337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).