[(2S)-2-[(1R,4E,8S)-4,8-dimethyl-2,9-dioxocyclodec-4-en-1-yl]propyl] acetate
PubChem CID: 162962858
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| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2S)-2-[(1R,4E,8S)-4,8-dimethyl-2,9-dioxocyclodec-4-en-1-yl]propyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C17H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NROLLRKCRCVSPY-YAHBEDFBSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -1.939 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.213 |
| Compound Name | [(2S)-2-[(1R,4E,8S)-4,8-dimethyl-2,9-dioxocyclodec-4-en-1-yl]propyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 294.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6675242 |
| Inchi | InChI=1S/C17H26O4/c1-11-6-5-7-12(2)16(19)9-15(17(20)8-11)13(3)10-21-14(4)18/h6,12-13,15H,5,7-10H2,1-4H3/b11-6+/t12-,13+,15+/m0/s1 |
| Smiles | C[C@H]1CC/C=C(/CC(=O)[C@H](CC1=O)[C@H](C)COC(=O)C)\C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Capillus-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Quadrangulata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Goniothalamus Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jacobaea Maritima (Plant) Rel Props:Source_db:cmaup_ingredients