[(2S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate
PubChem CID: 12988039
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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 | 301.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C12H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OZBFUQLOVFXDNK-ILDUYXDCSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.398 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.88 |
| Compound Name | [(2S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 194.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 194.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2623987999999993 |
| Inchi | InChI=1S/C12H18O2/c1-7-5-11(14-8(2)13)10-6-9(7)12(10,3)4/h5,9-11H,6H2,1-4H3/t9?,10?,11-/m0/s1 |
| Smiles | CC1=C[C@@H](C2CC1C2(C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients