2-(4,7-Dimethyl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)prop-2-enoic acid
PubChem CID: 5316433
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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 | 426.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4,7-dimethyl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)prop-2-enoic acid |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Is Pains | False |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TYEINKOPUFHKES-UHFFFAOYSA-N |
| Fcsp3 | 0.5333333333333333 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 2-(4,7-Dimethyl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0258026 |
| Inchi | InChI=1S/C15H20O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12H,3-7H2,1-2H3,(H,16,17) |
| Smiles | CC1CCC(=C2C1CCC(=C2)C)C(=C)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients