(4R)-3-methyl-4-(3-oxobutyl)-7-propan-2-ylidenecyclohept-2-en-1-one
PubChem CID: 163004064
Connections displayed (default: 10).
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| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-3-methyl-4-(3-oxobutyl)-7-propan-2-ylidenecyclohept-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XXFPSLVWNRANRW-ZDUSSCGKSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.248 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.297 |
| Compound Name | (4R)-3-methyl-4-(3-oxobutyl)-7-propan-2-ylidenecyclohept-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7203018 |
| Inchi | InChI=1S/C15H22O2/c1-10(2)14-8-7-13(6-5-12(4)16)11(3)9-15(14)17/h9,13H,5-8H2,1-4H3/t13-/m0/s1 |
| Smiles | CC1=CC(=O)C(=C(C)C)CC[C@@H]1CCC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Capillus-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Quadrangulata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Goniothalamus Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jacobaea Maritima (Plant) Rel Props:Source_db:cmaup_ingredients