1-(3,4-Dimethoxyphenyl)dodecan-3-one
PubChem CID: 18615842
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| Compound Synonyms | SCHEMBL7057224 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3,4-dimethoxyphenyl)dodecan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDKBRPGQPSYBTE-UHFFFAOYSA-N |
| Fcsp3 | 0.65 |
| Logs | -5.177 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.336 |
| Compound Name | 1-(3,4-Dimethoxyphenyl)dodecan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.589176078260869 |
| Inchi | InChI=1S/C20H32O3/c1-4-5-6-7-8-9-10-11-18(21)14-12-17-13-15-19(22-2)20(16-17)23-3/h13,15-16H,4-12,14H2,1-3H3 |
| Smiles | CCCCCCCCCC(=O)CCC1=CC(=C(C=C1)OC)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients