2-Octadec-9-enoylcyclohexane-1,3-dione
PubChem CID: 54397682
Connections displayed (default: 10).
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| Topological Polar Surface Area | 51.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 448.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-octadec-9-enoylcyclohexane-1,3-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C24H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLEFDDNUTAZBNP-UHFFFAOYSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -4.387 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.515 |
| Compound Name | 2-Octadec-9-enoylcyclohexane-1,3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 376.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.7871022000000005 |
| Inchi | InChI=1S/C24H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(25)24-22(26)19-17-20-23(24)27/h9-10,24H,2-8,11-20H2,1H3 |
| Smiles | CCCCCCCCC=CCCCCCCCC(=O)C1C(=O)CCCC1=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Retusa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Derris Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients