Common name
(S)-2,2-dimethylpentan-3-ol
IUPAC name
(S)-2,2-dimethylpentan-3-ol
SMILES
CC(C)(C)[C@@H](O)CC
Common name
(S)-2,2-dimethylpentan-3-ol
IUPAC name
(S)-2,2-dimethylpentan-3-ol
SMILES
CC(C)(C)[C@@H](O)CC
INCHI
InChI=1S/C7H16O/c1-5-6(8)7(2,3)4/h6,8H,5H2,1-4H3/t6-/m0/s1
FORMULA
C7H16O
Common name
(S)-2,2-dimethylpentan-3-ol
IUPAC name
(S)-2,2-dimethylpentan-3-ol
Molecular weight
116.201
clogP
1.213
clogS
-1.301
Frequency
0.0007
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
20.23
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03051 | diclobutrazol |
|
Fungicide | Fungicide |
| FDBD03075 | tebuconazole |
|
Fungicide | Fungicide |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3a73_ligand_3_160.mol2 | 3a73 | 1 | -6.34 | C(C(O)CC)C | 6 |
| 1g85_ligand_3_0.mol2 | 1g85 | 1 | -6.33 | C(O)(CC)CC | 6 |
173 ,
18
