(E)-2-(trifluoromethyl)hex-4-enoic acid

C7H9F3O2 — CID 11788641

IUPAC(E)-2-(trifluoromethyl)hex-4-enoic acid
SMILESC/C=C/CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-2-3-4-5(6(11)12)7(8,9)10/h2-3,5H,4H2,1H3,(H,11,12)/b3-2+
InChIKeyHSSJTEUPBIRRMX-NSCUHMNNSA-N
MW182.14 g/mol
LogP2.22
Rot. Bonds3

About (E)-2-(trifluoromethyl)hex-4-enoic acid

(E)-2-(trifluoromethyl)hex-4-enoic acid (PubChem CID 11788641) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is (E)-2-(trifluoromethyl)hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-(trifluoromethyl)hex-4-enoic acid
PubChem CID11788641
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name(E)-2-(trifluoromethyl)hex-4-enoic acid
SMILESC/C=C/CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-2-3-4-5(6(11)12)7(8,9)10/h2-3,5H,4H2,1H3,(H,11,12)/b3-2+
InChIKeyHSSJTEUPBIRRMX-NSCUHMNNSA-N
XLogP2.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-2-(trifluoromethyl)hex-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 (E)-2-(trifluoromethyl)hex-4-enoic acid?
The IUPAC name of (E)-2-(trifluoromethyl)hex-4-enoic acid (CID 11788641) is (E)-2-(trifluoromethyl)hex-4-enoic acid.
What is the SMILES notation for (E)-2-(trifluoromethyl)hex-4-enoic acid?
The canonical SMILES for (E)-2-(trifluoromethyl)hex-4-enoic acid is C/C=C/CC(C(=O)O)C(F)(F)F.
What is the InChIKey of (E)-2-(trifluoromethyl)hex-4-enoic acid?
The InChIKey is HSSJTEUPBIRRMX-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-2-3-4-5(6(11)12)7(8,9)10/h2-3,5H,4H2,1H3,(H,11,12)/b3-2+.
What are the key properties of (E)-2-(trifluoromethyl)hex-4-enoic acid?
(E)-2-(trifluoromethyl)hex-4-enoic acid has a molecular weight of 182.14 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(trifluoromethyl)hex-4-enoic acid is sourced from PubChem (CID 11788641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).