Robinlin
PubChem CID: 10397832
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| Compound Synonyms | Robinlin, CHEMBL87256, (6R)-6-hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6R)-6-hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C11H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QIOYKXMTBUDZHZ-SECBINFHSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -2.316 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.143 |
| Compound Name | Robinlin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 198.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 198.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3908243999999996 |
| Inchi | InChI=1S/C11H18O3/c1-7-8(4-5-12)11(2,3)6-9(13)10(7)14/h9,12-13H,4-6H2,1-3H3/t9-/m1/s1 |
| Smiles | CC1=C(C(C[C@H](C1=O)O)(C)C)CCO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all