(2Z,6E,9Z)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal
PubChem CID: 131752316
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | PFSTYGCNVAVZBK-KVDYQJCMSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 7.0 |
| Synonyms | (2E,6E,9E)-2,6,10-Trimethyl-2,6,9,11-dodecatetraenal, (E,E,E)-2,6,10-Trimethyldodeca-2,6,9,11-tetraen-1-al, &alpha, -sinensal, 2,6,10-Trimethyl-(2e,6e,9e)-2,6,9,11-dodecatetraenal, 2,6,10-Trimethyl-(e,e,e)-2,6,9,11-dodecatetraenal, 2,6,10-Trimethyl-2,6,9,11-dodecatetraenal, 2,6,9,11-Dodecatetraenal, 2,6,10-trimethyl-, 2,6,9,11-Dodecatetraenal, 2,6,10-trimethyl-, (2E,6E,9E)-, 2,6,9,11-Dodecatetraenal, 2,6,10-trimethyl-, (E,E,E)-, a-Sinensal?, alpha -Sinensal, alpha-Sinensal, b-Sinensal (obsol.)? |
| Heavy Atom Count | 16.0 |
| Compound Name | (2Z,6E,9Z)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal |
| Description | Constituent of orange oil. alpha-Sinensal is found in lemon, sweet orange, and citrus. |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 316.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z,6E,9Z)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Prediction Hob | 1.0 |
| Esol | -3.7242079999999995 |
| Inchi | InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8-,14-9+,15-11- |
| Smiles | C/C(=C\C/C=C(/C)\C=C)/CC/C=C(/C)\C=O |
| Xlogp | 4.8 |
| Defined Bond Stereocenter Count | 3.0 |
| Molecular Formula | C15H22O |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all