Eudesma-4,6-dien-3-one
PubChem CID: 6428385
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| Compound Synonyms | Eudesma-4,6-dien-3-one, NUIFDRMJKLJEJE-OAHLLOKOSA-N, Eudesma-4,6-dien-3-one (.beta.-cyperone) |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4aR)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6-tetrahydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUIFDRMJKLJEJE-OAHLLOKOSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.998 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.764 |
| Compound Name | Eudesma-4,6-dien-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1437079999999997 |
| Inchi | InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h9-10H,5-8H2,1-4H3/t15-/m1/s1 |
| Smiles | CC1=C2C=C(CC[C@@]2(CCC1=O)C)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients