2-(Acetyloxy)-5-methoxy-3-undecyl-2,5-cyclohexadiene-1,4-dione
PubChem CID: 11348680
Connections displayed (default: 10).
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| Compound Synonyms | 56005-11-9, 2-(Acetyloxy)-5-methoxy-3-undecyl-2,5-cyclohexadiene-1,4-dione, CHEMBL463308, DTXSID101178986 |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4-methoxy-3,6-dioxo-2-undecylcyclohexa-1,4-dien-1-yl) acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCXHIYJUCQYANC-UHFFFAOYSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.908 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.206 |
| Compound Name | 2-(Acetyloxy)-5-methoxy-3-undecyl-2,5-cyclohexadiene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.840320999999999 |
| Inchi | InChI=1S/C20H30O5/c1-4-5-6-7-8-9-10-11-12-13-16-19(23)18(24-3)14-17(22)20(16)25-15(2)21/h14H,4-13H2,1-3H3 |
| Smiles | CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aegiceras Corniculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glaucium Corniculatum (Plant) Rel Props:Reference: