[(4R,5E,16E)-4-hydroxy-7-oxooctadeca-5,16-dien-8,10,12,14-tetraynyl] acetate
PubChem CID: 162905861
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(4R,5E,16E)-4-hydroxy-7-oxooctadeca-5,16-dien-8,10,12,14-tetraynyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CYKFVAKGDJLUPW-NZEJVWNHSA-N |
| Fcsp3 | 0.3 |
| Logs | -4.052 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.703 |
| Compound Name | [(4R,5E,16E)-4-hydroxy-7-oxooctadeca-5,16-dien-8,10,12,14-tetraynyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.254032 |
| Inchi | InChI=1S/C20H18O4/c1-3-4-5-6-7-8-9-10-11-13-19(22)15-16-20(23)14-12-17-24-18(2)21/h3-4,15-16,20,23H,12,14,17H2,1-2H3/b4-3+,16-15+/t20-/m1/s1 |
| Smiles | C/C=C/C#CC#CC#CC#CC(=O)/C=C/[C@@H](CCCOC(=O)C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hedera Helix (Plant) Rel Props:Source_db:cmaup_ingredients