5-(Hydroxymethyl)-2-(3-hydroxy-3-methylbutyl)benzene-1,3-diol
PubChem CID: 122187386
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3609153 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 205.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(hydroxymethyl)-2-(3-hydroxy-3-methylbutyl)benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C12H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HOIMBRGRYXNTSE-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.101 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.966 |
| Compound Name | 5-(Hydroxymethyl)-2-(3-hydroxy-3-methylbutyl)benzene-1,3-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 226.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 226.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8107864 |
| Inchi | InChI=1S/C12H18O4/c1-12(2,16)4-3-9-10(14)5-8(7-13)6-11(9)15/h5-6,13-16H,3-4,7H2,1-2H3 |
| Smiles | CC(C)(CCC1=C(C=C(C=C1O)CO)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nigella Glandulifera (Plant) Rel Props:Source_db:cmaup_ingredients