2-methyl-5-[(2E,7Z)-3,7,11-trimethyl-9-oxododeca-2,7-dienyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID: 11035274
Connections displayed (default: 10).
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| Topological Polar Surface Area | 51.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-5-[(2E,7Z)-3,7,11-trimethyl-9-oxododeca-2,7-dienyl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C22H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSBOBRKRXJJIHU-QYAHGZNPSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.855 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.984 |
| Compound Name | 2-methyl-5-[(2E,7Z)-3,7,11-trimethyl-9-oxododeca-2,7-dienyl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 342.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.5886698 |
| Inchi | InChI=1S/C22H30O3/c1-15(2)11-20(23)12-17(4)8-6-7-16(3)9-10-19-14-21(24)18(5)13-22(19)25/h9,12-15H,6-8,10-11H2,1-5H3/b16-9+,17-12- |
| Smiles | CC1=CC(=O)C(=CC1=O)C/C=C(\C)/CCC/C(=C\C(=O)CC(C)C)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Taibaiensis (Plant) Rel Props:Source_db:cmaup_ingredients