(2S)-3-[(1Z,5E)-13-methyltetradeca-1,5-dien-3-ynoxy]propane-1,2-diol
PubChem CID: 21591339
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 344.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-3-[(1Z,5E)-13-methyltetradeca-1,5-dien-3-ynoxy]propane-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C18H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AAYSBNXVIDAGPI-QATGQJAQSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.094 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.378 |
| Compound Name | (2S)-3-[(1Z,5E)-13-methyltetradeca-1,5-dien-3-ynoxy]propane-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 294.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.919397000000001 |
| Inchi | InChI=1S/C18H30O3/c1-17(2)13-11-9-7-5-3-4-6-8-10-12-14-21-16-18(20)15-19/h4,6,12,14,17-20H,3,5,7,9,11,13,15-16H2,1-2H3/b6-4+,14-12-/t18-/m0/s1 |
| Smiles | CC(C)CCCCCC/C=C/C#C/C=C\OC[C@H](CO)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients