2-(8,8a-Dimethyl-4-oxo-1,2,3,6,7,8-hexahydronaphthalen-2-yl)prop-2-enoic acid
PubChem CID: 22298388
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(8,8a-dimethyl-4-oxo-1,2,3,6,7,8-hexahydronaphthalen-2-yl)prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CPDBOUQRDMUUIN-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.293 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.126 |
| Compound Name | 2-(8,8a-Dimethyl-4-oxo-1,2,3,6,7,8-hexahydronaphthalen-2-yl)prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1438963999999996 |
| Inchi | InChI=1S/C15H20O3/c1-9-5-4-6-12-13(16)7-11(8-15(9,12)3)10(2)14(17)18/h6,9,11H,2,4-5,7-8H2,1,3H3,(H,17,18) |
| Smiles | CC1CCC=C2C1(CC(CC2=O)C(=C)C(=O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Flourensia Cernua (Plant) Rel Props:Source_db:cmaup_ingredients