(E)-4-[(3S)-3-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one
PubChem CID: 13854911
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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 | 321.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-4-[(3S)-3-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C13H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LICNQDPDQQOXCU-FYJFLYSWSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -2.161 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.602 |
| Compound Name | (E)-4-[(3S)-3-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9003661999999992 |
| Inchi | InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,12,15H,7-8H2,1-4H3/b6-5+/t12-/m0/s1 |
| Smiles | CC1=C(C(CC[C@@H]1O)(C)C)/C=C/C(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients