(2R)-5-methoxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
PubChem CID: 162987410
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 402.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-5-methoxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C13H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NQBCCNHGJDEUDS-JTQLQIEISA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -2.621 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.393 |
| Compound Name | (2R)-5-methoxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 238.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2533545999999998 |
| Inchi | InChI=1S/C13H18O4/c1-7(2)11(15)10-8(14)6-9(17-5)13(3,4)12(10)16/h6-7,10H,1-5H3/t10-/m0/s1 |
| Smiles | CC(C)C(=O)[C@@H]1C(=O)C=C(C(C1=O)(C)C)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients