2-Methyl-6-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID: 91726743
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| Compound Synonyms | Senkyunone, WJKQTIOYPFPGQW-VZRGJMDUSA-N, 2,5-Cyclohexadiene-1,4-dione, 2-methyl-6-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-, (E,E)-, 2,5-Cyclohexadiene-1,4-dione, 2-methyl-6-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-, 2,5-Cyclohexadiene-1,4-dione, 2-methyl-6-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl]-, 2-Methyl-6-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)cyclohexa-2,5-diene-1,4-dione |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 633.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C22H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJKQTIOYPFPGQW-VZRGJMDUSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.61 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.656 |
| Compound Name | 2-Methyl-6-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 326.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.153976 |
| Inchi | InChI=1S/C22H30O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-15-21(23)14-19(5)22(20)24/h8,10,12,14-15H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+ |
| Smiles | CC1=CC(=O)C=C(C1=O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients