(2E,4E,6S,7Z)-2,6,10-trimethylundeca-2,4,7,9-tetraenal
PubChem CID: 162890312
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 299.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2E,4E,6S,7Z)-2,6,10-trimethylundeca-2,4,7,9-tetraenal |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C14H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | QACWQRGSTMMIFT-CSZBLSLFSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -3.058 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.173 |
| Compound Name | (2E,4E,6S,7Z)-2,6,10-trimethylundeca-2,4,7,9-tetraenal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 204.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.3597405999999994 |
| Inchi | InChI=1S/C14H20O/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15/h5-11,13H,1-4H3/b8-5-,9-6+,14-10+/t13-/m0/s1 |
| Smiles | C[C@@H](/C=C\C=C(C)C)/C=C/C=C(\C)/C=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Sevangensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elsholtzia Blanda (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eupatorium Sternbergianum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Polanisia Dodecandra (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Prunus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients