14-(Ethoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID: 5321307
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 14-(ethoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Is Pains | False |
| Molecular Formula | C22H36O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVOCSKOFMXWOOV-UHFFFAOYSA-N |
| Fcsp3 | 0.9545454545454546 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 14-(Ethoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.266 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 348.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 348.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3467674 |
| Inchi | InChI=1S/C22H36O3/c1-4-25-14-16-13-22-11-8-17-20(2,18(22)7-6-15(16)12-22)9-5-10-21(17,3)19(23)24/h15-18H,4-14H2,1-3H3,(H,23,24) |
| Smiles | CCOCC1CC23CCC4C(C2CCC1C3)(CCCC4(C)C(=O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients