Common name
2-methylenebutanal
IUPAC name
2-methylenebutanal
SMILES
O=CC(=C)CC
Common name
2-methylenebutanal
IUPAC name
2-methylenebutanal
SMILES
O=CC(=C)CC
INCHI
InChI=1S/C5H8O/c1-3-5(2)4-6/h4H,2-3H2,1H3
FORMULA
C5H8O
Common name
2-methylenebutanal
IUPAC name
2-methylenebutanal
Molecular weight
84.116
clogP
0.997
clogS
-0.956
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
17.07
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00760 | Ethacrynic acid |
|
Enzyme Inhibitors; Diuretics; Cardiovascular System; High-Ceiling Diuretics; Aryloxyacetic Acid Derivatives; | For the treatment of high blood pressure and edema caused by diseases like congestive heart failure, liver failure, and kidney failure. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1gsf_ligand_1_3.mol2 | 1gsf | 1 | -5.95 | C(C)C(=C)C=O | 6 |
| 3dgq_ligand_1_3.mol2 | 3dgq | 1 | -5.91 | C(C)C(=C)C=O | 6 |
| 3hjo_ligand_1_3.mol2 | 3hjo | 1 | -5.66 | C(=O)C(=C)CC | 6 |
| 2gss_ligand_1_3.mol2 | 2gss | 1 | -5.47 | C(C)C(=C)C=O | 6 |
| 2zu5_ligand_3_0.mol2 | 2zu5 | 0.733333 | -5.99 | C(=C)C(=O)C1CC1 | 7 |
| 1u9q_ligand_frag_8.mol2 | 1u9q | 0.692308 | -5.46 | C=CC(=O)C=O | 6 |
| 4l50_ligand_2_14.mol2 | 4l50 | 0.636364 | -6.27 | C(C)(C)CC=O | 6 |
100 ,
11
