(E)-4-[(1S)-4-methylcyclohex-3-en-1-yl]pent-3-en-2-one
PubChem CID: 162907838
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 258.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-4-[(1S)-4-methylcyclohex-3-en-1-yl]pent-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C12H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSDLCRAPQKJETK-ZJNQMXKESA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -3.129 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.144 |
| Compound Name | (E)-4-[(1S)-4-methylcyclohex-3-en-1-yl]pent-3-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 178.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.270304999999999 |
| Inchi | InChI=1S/C12H18O/c1-9-4-6-12(7-5-9)10(2)8-11(3)13/h4,8,12H,5-7H2,1-3H3/b10-8+/t12-/m1/s1 |
| Smiles | CC1=CC[C@H](CC1)/C(=C/C(=O)C)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Loropetalum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients