3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,2,4-trimethylcyclohex-3-en-1-one
PubChem CID: 163062926
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,2,4-trimethylcyclohex-3-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WUDGRNTXCODRSB-OAHLLOKOSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.47 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.351 |
| Compound Name | 3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,2,4-trimethylcyclohex-3-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2762009999999995 |
| Inchi | InChI=1S/C15H24O2/c1-6-15(5,17)10-9-12-11(2)7-8-13(16)14(12,3)4/h6,17H,1,7-10H2,2-5H3/t15-/m1/s1 |
| Smiles | CC1=C(C(C(=O)CC1)(C)C)CC[C@@](C)(C=C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scrophularia Lepidota (Plant) Rel Props:Source_db:cmaup_ingredients