diethyl (E)-5-methylidene-3-(trifluoromethyl)hex-2-enedioate

C12H15F3O4 — CID 11346510

IUPACdiethyl (E)-5-methylidene-3-(trifluoromethyl)hex-2-enedioate
SMILESC=C(C/C(=C\C(=O)OCC)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C12H15F3O4/c1-4-18-10(16)7-9(12(13,14)15)6-8(3)11(17)19-5-2/h7H,3-6H2,1-2H3/b9-7+
InChIKeyNGFRNHOBWSNKDY-VQHVLOKHSA-N
MW280.24 g/mol
LogP2.55
Rot. Bonds6

About diethyl (E)-5-methylidene-3-(trifluoromethyl)hex-2-enedioate

diethyl (E)-5-methylidene-3-(trifluoromethyl)hex-2-enedioate (PubChem CID 11346510) has the molecular formula C12H15F3O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is diethyl (E)-5-methylidene-3-(trifluoromethyl)hex-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-5-methylidene-3-(trifluoromethyl)hex-2-enedioate
PubChem CID11346510
Molecular FormulaC12H15F3O4
Molecular Weight280.24 g/mol
Exact Mass280.09
IUPAC Namediethyl (E)-5-methylidene-3-(trifluoromethyl)hex-2-enedioate
SMILESC=C(C/C(=C\C(=O)OCC)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C12H15F3O4/c1-4-18-10(16)7-9(12(13,14)15)6-8(3)11(17)19-5-2/h7H,3-6H2,1-2H3/b9-7+
InChIKeyNGFRNHOBWSNKDY-VQHVLOKHSA-N
XLogP2.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl (E)-5-methylidene-3-(trifluoromethyl)hex-2-enedioate 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 diethyl (E)-5-methylidene-3-(trifluoromethyl)hex-2-enedioate?
The IUPAC name of diethyl (E)-5-methylidene-3-(trifluoromethyl)hex-2-enedioate (CID 11346510) is diethyl (E)-5-methylidene-3-(trifluoromethyl)hex-2-enedioate.
What is the SMILES notation for diethyl (E)-5-methylidene-3-(trifluoromethyl)hex-2-enedioate?
The canonical SMILES for diethyl (E)-5-methylidene-3-(trifluoromethyl)hex-2-enedioate is C=C(C/C(=C\C(=O)OCC)C(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl (E)-5-methylidene-3-(trifluoromethyl)hex-2-enedioate?
The InChIKey is NGFRNHOBWSNKDY-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H15F3O4/c1-4-18-10(16)7-9(12(13,14)15)6-8(3)11(17)19-5-2/h7H,3-6H2,1-2H3/b9-7+.
What are the key properties of diethyl (E)-5-methylidene-3-(trifluoromethyl)hex-2-enedioate?
diethyl (E)-5-methylidene-3-(trifluoromethyl)hex-2-enedioate has a molecular weight of 280.24 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-5-methylidene-3-(trifluoromethyl)hex-2-enedioate is sourced from PubChem (CID 11346510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).