[(9Z)-3-hydroxypentadeca-1,9-dien-4,6-diyn-8-yl] acetate
PubChem CID: 23844068
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| Compound Synonyms | MEGxp0_001202, 41682-30-8, DB-342054 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | BSDJVZWJXREWPD-LCYFTJDESA-N |
| Fcsp3 | 0.4705882352941176 |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 20.0 |
| Compound Name | [(9Z)-3-hydroxypentadeca-1,9-dien-4,6-diyn-8-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.157 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 274.35 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(9Z)-3-hydroxypentadeca-1,9-dien-4,6-diyn-8-yl] acetate |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -3.451132 |
| Inchi | InChI=1S/C17H22O3/c1-4-6-7-8-9-13-17(20-15(3)18)14-11-10-12-16(19)5-2/h5,9,13,16-17,19H,2,4,6-8H2,1,3H3/b13-9- |
| Smiles | CCCCC/C=C\C(C#CC#CC(C=C)O)OC(=O)C |
| Xlogp | 3.9 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C17H22O3 |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients