Molecular Details
DICL_CP_0307056
- (E)-2-methylbut-2-enal
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0307056
PubChem CID
Molecular Formula
C5H8O Molecular Weight
84.118 g/mol
Synonyms/Alias
[trans-2-Methyl-2-butenal; Tiglic aldehyde; 497-03-0; Tiglaldehyde; (E)-2-Methylbut-2-enal; 1115-11-3; Tiglinaldehyde; 2-methylbut-2-enal; 2;3-Dimethylacrolein; E-2-Methyl-2-butenal; 2-Butenal; 2-meth...
InChI Key
ACWQBUSCFPJUPN-HWKANZROSA-N
InChI
InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+
IUPAC Name
(E)-2-methylbut-2-enal
CAS Number
497-03-0
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
14 13 0 0 0 0 0 0 0 0999 V2000
1.9034 0.0680 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6371 0.7842 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5747 0.200...
Experimental Data
Activity Data
Target Ion Channel
Transient receptor potential cation channel subfamily A member 1
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 1490000 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
37 °C
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
CHO cell (Chinese hamster ovary cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
6
Rotatable Bonds
1
logP
1.1515
Complexity
25.495
TPSA (Ų)
17.07
H-Bond Donors
0
H-Bond Acceptors
1
Ring Count
0