[(3E,6S,7S,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate
PubChem CID: 163011345
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3E,6S,7S,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C19H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UFWMNZKJXRAQTF-IDESMTTMSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -5.327 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.434 |
| Compound Name | [(3E,6S,7S,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.586260600000001 |
| Inchi | InChI=1S/C19H26O4/c1-5-7-9-10-11-13-15-19(23-17(4)21)18(22-16(3)20)14-12-8-6-2/h2,7-9,11-13,18-19H,5,10,14-15H2,1,3-4H3/b9-7+,12-8+,13-11-/t18-,19-/m0/s1 |
| Smiles | CC/C=C/C/C=C\C[C@@H]([C@H](C/C=C/C#C)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Saponaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Solanum Aethiopicum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients