Isobornyl propionate, >=92%
PubChem CID: 23617863
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| Compound Synonyms | Isobornyl propionate, >=92%, DTXSID2042062, SCHEMBL14867337, FAFMZORPAAGQFV-OUJBWJOFSA-N |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 282.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C13H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FAFMZORPAAGQFV-OUJBWJOFSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -3.924 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.473 |
| Compound Name | Isobornyl propionate, >=92% |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 210.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 210.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9510653999999996 |
| Inchi | InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10-,13+/m0/s1 |
| Smiles | CCC(=O)O[C@H]1C[C@@H]2CC[C@]1(C2(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients