Common name
isopropyl formate
IUPAC name
isopropyl formate
SMILES
O(C=O)C(C)C
Common name
isopropyl formate
IUPAC name
isopropyl formate
SMILES
O(C=O)C(C)C
INCHI
InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3
FORMULA
C4H8O2
Common name
isopropyl formate
IUPAC name
isopropyl formate
Molecular weight
88.105
clogP
0.265
clogS
-0.290
Frequency
0.0048
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
26.3
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02690 | pyribambenz-isopropyl |
|
Herbicide | Herbicide |
| FDBD02766 | butafenacil |
|
Herbicide | Herbicide |
| FDBD02767 | flupropacil |
|
Herbicide | Herbicide |
| FDBD03256 | nitrothal-isopropyl |
|
Fungicide | Fungicide |
14 ,
2
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1p6d_ligand_2_54.mol2 | 1p6d | 1 | -5.93 | C(OC=O)(C)C | 6 |
| 1p6e_ligand_2_36.mol2 | 1p6e | 1 | -5.90 | CC(C)OC=O | 6 |
| 5d1r_ligand_frag_10.mol2 | 5d1r | 1 | -5.47 | C(=O)OC(C)C | 6 |
| 4ntj_ligand_frag_1.mol2 | 4ntj | 0.9 | -5.64 | O=COCC | 5 |
| 1p6d_ligand_1_5.mol2 | 1p6d | 0.9 | -5.60 | C(OC=O)C | 5 |
| 1p6e_ligand_1_4.mol2 | 1p6e | 0.9 | -5.59 | CCOC=O | 5 |
| 1p6d_ligand_1_4.mol2 | 1p6d | 0.9 | -5.51 | C(OC=O)C | 5 |
| 2nqg_ligand_frag_0.mol2 | 2nqg | 0.9 | -5.46 | CCOC=O | 5 |
| 2nqi_ligand_frag_0.mol2 | 2nqi | 0.9 | -5.46 | CCOC=O | 5 |
193 ,
20
