7-[5-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopenten-1-yl]heptanoic acid
PubChem CID: 5991461
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | NSC165558, NSC-165558 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[5-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopenten-1-yl]heptanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJLFMTYQUQTBEA-OUKQBFOZSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.986 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.387 |
| Compound Name | 7-[5-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopenten-1-yl]heptanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4495263999999994 |
| Inchi | InChI=1S/C20H32O4/c1-2-3-6-10-18(21)13-12-17-15-19(22)14-16(17)9-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/b13-12+ |
| Smiles | CCCCCC(/C=C/C1CC(=O)C=C1CCCCCCC(=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Macrostemon (Plant) Rel Props:Source_db:cmaup_ingredients