(E)-4-[(1S,4S,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
PubChem CID: 162955031
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 266.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-4-[(1S,4S,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C13H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FEQPLOLFLKUQNO-YTUWLGEWSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -2.311 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.521 |
| Compound Name | (E)-4-[(1S,4S,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 210.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 210.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4672654 |
| Inchi | InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,11-12,15H,7-8H2,1-4H3/b6-5+/t9-,11-,12+/m0/s1 |
| Smiles | C[C@H]1C[C@@H](CC([C@@H]1/C=C/C(=O)C)(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jacaranda Caucana (Plant) Rel Props:Source_db:cmaup_ingredients