1-Dehydro-(8)-gingerdione
PubChem CID: 44610342
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| Compound Synonyms | 1-Dehydro-[8]-gingerdione, 1-Dehydro-(8)-gingerdione, 1-Dehydro-8-gingerdione, DTXSID301314287, BDBM50317421, 77334-08-8, 1-(4-Hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione, (E)-1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione, 748159-34-4 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Description | 1-dehydro-[8]-gingerdione belongs to hydroxycinnamic acids and derivatives class of compounds. Those are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. 1-dehydro-[8]-gingerdione is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1-dehydro-[8]-gingerdione can be found in ginger, which makes 1-dehydro-[8]-gingerdione a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 389.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C19H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOJHXMDTWFYFRL-PKNBQFBNSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -3.982 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.475 |
| Compound Name | 1-Dehydro-(8)-gingerdione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.166604078260869 |
| Inchi | InChI=1S/C19H26O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h9-13,22H,3-8,14H2,1-2H3/b11-9+ |
| Smiles | CCCCCCCC(=O)CC(=O)/C=C/C1=CC(=C(C=C1)O)OC |
| Nring | 1.0 |
| 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