(2S)-3-[(1Z,5Z)-12-methyltrideca-1,5-dien-3-ynoxy]propane-1,2-diol
PubChem CID: 21591336
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 331.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-3-[(1Z,5Z)-12-methyltrideca-1,5-dien-3-ynoxy]propane-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C17H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRNFLJUGAXDIDH-YTSBABCUSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.725 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.2 |
| Compound Name | (2S)-3-[(1Z,5Z)-12-methyltrideca-1,5-dien-3-ynoxy]propane-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 280.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.5582295999999998 |
| Inchi | InChI=1S/C17H28O3/c1-16(2)12-10-8-6-4-3-5-7-9-11-13-20-15-17(19)14-18/h3,5,11,13,16-19H,4,6,8,10,12,14-15H2,1-2H3/b5-3-,13-11-/t17-/m0/s1 |
| Smiles | CC(C)CCCCC/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