1-O-(9Z-octadecenyl)-sn-glycerol
PubChem CID: 53242580
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| Compound Synonyms | 1-O-(9Z-octadecenyl)-sn-glycerol, (9Z)-1-O-octadec-9-enyl-sn-glycerol, (S)-selachyl alcohol, SCHEMBL8032180, 1-O-octadec-9-enyl-sn-glycerol, CHEBI:74002, NRWMBHYHFFGEEC-YUQDSPFASA-N, LMGL01020031, Q27144323, (2S)-3-[(9Z)-octadec-9-en-1-yloxy]propane-1,2-diol |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-3-[(Z)-octadec-9-enoxy]propane-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C21H42O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NRWMBHYHFFGEEC-YUQDSPFASA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -3.728 |
| Rotatable Bond Count | 19.0 |
| Logd | 4.026 |
| Compound Name | 1-O-(9Z-octadecenyl)-sn-glycerol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 342.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.9182968 |
| Inchi | InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3/b10-9-/t21-/m0/s1 |
| Smiles | CCCCCCCC/C=C\CCCCCCCCOC[C@H](CO)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients