(E)-1-(3,4-Dimethoxyphenyl)dec-4-en-3-one
PubChem CID: 91721066
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| Compound Synonyms | CHEMBL3884622, Me-[6]-shogaol, Methyl (E)-[6]-shogaol, NBXXCGNHVWDCHB-CMDGGOBGSA-N, BDBM50210063, (E)-1-(3,4-Dimethoxyphenyl)dec-4-en-3-one, 4-Decen-3-one, 1-(3,4-dimethoxyphenyl)-, (E)-, 4-Decen-3-one, 1-(3,4-dimethoxyphenyl)-, (4E)- |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 312.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(3,4-dimethoxyphenyl)dec-4-en-3-one |
| Prediction Hob | 0.0 |
| Target Id | NPT2520 |
| Xlogp | 4.2 |
| Molecular Formula | C18H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBXXCGNHVWDCHB-CMDGGOBGSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.746 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.665 |
| Compound Name | (E)-1-(3,4-Dimethoxyphenyl)dec-4-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 290.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8694271714285713 |
| Inchi | InChI=1S/C18H26O3/c1-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20-2)18(14-15)21-3/h8-9,11,13-14H,4-7,10,12H2,1-3H3/b9-8+ |
| Smiles | CCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)OC)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