(E)-1-(3,4-Dimethoxyphenyl)dodec-4-en-3-one
PubChem CID: 91721121
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| Compound Synonyms | Methyl [8]-Shogaol, (E)-1-(3,4-Dimethoxyphenyl)dodec-4-en-3-one, Methyl (E)-[8]-shogaol, CHEBI:191603, ZNOLGYFCFIVHQI-ZHACJKMWSA-N, DTXSID201255456, 1-(3,4-Dimethoxyphenyl)-4-dodecen-3-one, (4E)-1-(3,4-Dimethoxyphenyl)-4-dodecen-3-one, 4-Dodecen-3-one, 1-(3,4-dimethoxyphenyl)-, (4E)-, 863780-79-4 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Description | Isolated from ginger (Zingiber officinale) [DFC]. Methyl [8]-Shogaol is found in ginger. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(3,4-dimethoxyphenyl)dodec-4-en-3-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Is Pains | False |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNOLGYFCFIVHQI-ZHACJKMWSA-N |
| Fcsp3 | 0.55 |
| Rotatable Bond Count | 12.0 |
| Synonyms | 1-(3,4-Dimethoxyphenyl)-4-dodecen-3-one |
| Compound Name | (E)-1-(3,4-Dimethoxyphenyl)dodec-4-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.57337687826087 |
| Inchi | InChI=1S/C20H30O3/c1-4-5-6-7-8-9-10-11-18(21)14-12-17-13-15-19(22-2)20(16-17)23-3/h10-11,13,15-16H,4-9,12,14H2,1-3H3/b11-10+ |
| Smiles | CCCCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)OC)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all