(2E,4E,6S)-2,6,10-trimethylundeca-2,4,9-trienal
PubChem CID: 162978481
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 265.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2E,4E,6S)-2,6,10-trimethylundeca-2,4,9-trienal |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C14H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | DXFCFHRPCRADJT-NBUROMFUSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.756 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.9 |
| Compound Name | (2E,4E,6S)-2,6,10-trimethylundeca-2,4,9-trienal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 206.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 206.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.4259398 |
| Inchi | InChI=1S/C14H22O/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15/h6-7,9-11,13H,5,8H2,1-4H3/b9-6+,14-10+/t13-/m0/s1 |
| Smiles | C[C@@H](CCC=C(C)C)/C=C/C=C(\C)/C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Elsholtzia Blanda (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Sternbergianum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Polanisia Dodecandra (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Prunus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients