(2E,8E)-9-(Furan-2-yl)nona-2,8-dien-4,6-diyn-1-ol
PubChem CID: 10012964
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| Compound Synonyms | Atractylodinol, 61642-89-5, (2E,8E)-9-(Furan-2-yl)nona-2,8-dien-4,6-diyn-1-ol, CHEMBL5197569, DTXSID50434134, HY-N2092, AKOS006281600, CS-0018597, C17856 |
|---|---|
| Topological Polar Surface Area | 33.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 364.0 |
| 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-diyn-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C13H10O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPWHLNBWBPJJJN-PDTNFJSOSA-N |
| Fcsp3 | 0.0769230769230769 |
| Logs | -3.497 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.133 |
| Compound Name | (2E,8E)-9-(Furan-2-yl)nona-2,8-dien-4,6-diyn-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 198.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.575936866666667 |
| Inchi | InChI=1S/C13H10O2/c14-11-7-5-3-1-2-4-6-9-13-10-8-12-15-13/h5-10,12,14H,11H2/b7-5+,9-6+ |
| Smiles | C1=COC(=C1)/C=C/C#CC#C/C=C/CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all