2-[(1R,6R)-6-ethenyl-2-(2-hydroxypropyl)-6-methylcyclohex-2-en-1-yl]prop-2-enal
PubChem CID: 10585784
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 | 354.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1R,6R)-6-ethenyl-2-(2-hydroxypropyl)-6-methylcyclohex-2-en-1-yl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YNDHZDUJGUCLCV-UCWKZMIHSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.164 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.228 |
| Compound Name | 2-[(1R,6R)-6-ethenyl-2-(2-hydroxypropyl)-6-methylcyclohex-2-en-1-yl]prop-2-enal |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7143018 |
| Inchi | InChI=1S/C15H22O2/c1-5-15(4)8-6-7-13(9-12(3)17)14(15)11(2)10-16/h5,7,10,12,14,17H,1-2,6,8-9H2,3-4H3/t12?,14-,15+/m1/s1 |
| Smiles | CC(CC1=CCC[C@]([C@@H]1C(=C)C=O)(C)C=C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients