(6S)-6-methoxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID: 91464345
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6S)-6-methoxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C11H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BRTZDCQNZKKULS-NSHDSACASA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.323 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.62 |
| Compound Name | (6S)-6-methoxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 180.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 180.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1170313999999997 |
| Inchi | InChI=1S/C11H16O2/c1-8(2)11(13-4)6-5-9(3)7-10(11)12/h7H,1,5-6H2,2-4H3/t11-/m0/s1 |
| Smiles | CC1=CC(=O)[C@](CC1)(C(=C)C)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Barleria Lupulina (Plant) Rel Props:Source_db:cmaup_ingredients