2,6,11-Dodecatrienal, 2,6-dimethyl-10-methylene-, (2Z,6E)-
PubChem CID: 24976875
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| Compound Synonyms | UNII-S4Z3G4YKHH, S4Z3G4YKHH, FEMA No. 3141, 2Z,6E-, 2,6,11-Dodecatrienal, 2,6-dimethyl-10-methylene-, (2Z,6E)-, 199008-40-7, 2,6,11-Dodecatrienal, 2,6-dimethyl-10-methylene-, (Z,E)-, .BETA.-SINENSAL, (2Z,6E)-, FEMA NO. 3141, (2Z,6E)-, (2Z,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienal, 8028-48-6, (2Z,6E)-beta-sinensal, SCHEMBL17627752, BETA-SINENSAL, (2Z,6E)-, Q27288606 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Description | Constituent of orange oil (Citrus sinensis) and mandarin oil (Citrus reticulata). Flavour ingredient. beta-Sinensal is found in lemon, sweet orange, and citrus. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 305.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienal |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Is Pains | False |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOPLRNXKHZRXHT-PVMFERMNSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 8.0 |
| Synonyms | b-Sinensal?, beta-Sinensal, FEMA 3141 |
| Compound Name | 2,6,11-Dodecatrienal, 2,6-dimethyl-10-methylene-, (2Z,6E)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.702308 |
| Inchi | InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11- |
| Smiles | C/C(=C\CCC(=C)C=C)/CC/C=C(/C)\C=O |
| Defined Bond Stereocenter Count | 2.0 |
- 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 Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all