4-(2,2,6-Trimethylcyclohexyl)-3-buten-2-one
PubChem CID: 6431122
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| Compound Synonyms | Dihydroionone, EINECS 252-912-5, 4-(2,2,6-Trimethylcyclohexyl)-3-buten-2-one, 36208-32-9, Iron,wire, SCHEMBL813341, SCHEMBL813343, YJRODKCOICMRBO-BQYQJAHWSA-N, e-4-(2,6,6-trimethyl-cyclohexyl)-but-3-en-2-one, 252-912-5 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 238.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-(2,2,6-trimethylcyclohexyl)but-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C13H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | YJRODKCOICMRBO-BQYQJAHWSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -4.268 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.395 |
| Compound Name | 4-(2,2,6-Trimethylcyclohexyl)-3-buten-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 194.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3319715999999997 |
| Inchi | InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,10,12H,5-6,9H2,1-4H3/b8-7+ |
| Smiles | CC1CCCC(C1/C=C/C(=O)C)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Debilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients