[(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] (2Z,4E,11E)-trideca-2,4,11-trienoate
PubChem CID: 14131980
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] (2Z,4E,11E)-trideca-2,4,11-trienoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C21H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKQLGVTXGIJASM-YYSPPHIWSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -2.898 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.782 |
| Compound Name | [(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] (2Z,4E,11E)-trideca-2,4,11-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.3605884 |
| Inchi | InChI=1S/C21H32O5/c1-4-5-6-7-8-9-10-11-12-13-14-20(23)25-17-19(16-22)26-21(24)15-18(2)3/h4-5,11-15,19,22H,6-10,16-17H2,1-3H3/b5-4+,12-11+,14-13-/t19-/m0/s1 |
| Smiles | C/C=C/CCCCC/C=C/C=C\C(=O)OC[C@H](CO)OC(=O)C=C(C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients