Acetylatractylodinol
PubChem CID: 5315531
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Acetylatractylodinol, 61582-39-6, Tractylodinol acetate, [(2E,8E)-9-(furan-2-yl)nona-2,8-dien-4,6-diynyl] acetate, ((2E,8E)-9-(furan-2-yl)nona-2,8-dien-4,6-diynyl) acetate, starbld0000873, (2E,8E)-9-(FURAN-2-YL)NONA-2,8-DIEN-4,6-DIYN-1-YL ACETATE, HY-N7622, AKOS040761306, DA-60726, MS-23401, CS-0134808, C17857, D85036 |
|---|---|
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 459.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E,8E)-9-(furan-2-yl)nona-2,8-dien-4,6-diynyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQELYEKOTPXIHM-NBANWCDVSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.978 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.073 |
| Compound Name | Acetylatractylodinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 240.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 240.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.028855155555556 |
| Inchi | InChI=1S/C15H12O3/c1-14(16)17-12-8-6-4-2-3-5-7-10-15-11-9-13-18-15/h6-11,13H,12H2,1H3/b8-6+,10-7+ |
| Smiles | CC(=O)OC/C=C/C#CC#C/C=C/C1=CC=CO1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all