[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
PubChem CID: 22831486
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 269.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C12H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JUWUWIGZUVEFQB-VXFCFVAISA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -2.776 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.983 |
| Compound Name | [(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2811979999999994 |
| Inchi | InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3/t9-,10?,12+/m0/s1 |
| Smiles | CC(=O)OC1[C@@]2(CC[C@@H](C2)C1(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients