(2S,3R)-3-methyl-2-(3-oxobutyl)-6-propan-2-ylidenecyclohexan-1-one
PubChem CID: 14137320
Connections displayed (default: 10).
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| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3R)-3-methyl-2-(3-oxobutyl)-6-propan-2-ylidenecyclohexan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C14H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AITZTJGBRHUSDK-MFKMUULPSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.068 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.833 |
| Compound Name | (2S,3R)-3-methyl-2-(3-oxobutyl)-6-propan-2-ylidenecyclohexan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 222.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8096335999999997 |
| Inchi | InChI=1S/C14H22O2/c1-9(2)12-7-5-10(3)13(14(12)16)8-6-11(4)15/h10,13H,5-8H2,1-4H3/t10-,13+/m1/s1 |
| Smiles | C[C@@H]1CCC(=C(C)C)C(=O)[C@H]1CCC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chiloscyphus Rivularis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Conocarpus Erectus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fabiana Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lupinus Pilosus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Magnolia Fraseri (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubus Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients