(4E,6R,7S,12E)-6,7-dihydroxytetradeca-4,12-dien-8,10-diynal
PubChem CID: 163077524
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4E,6R,7S,12E)-6,7-dihydroxytetradeca-4,12-dien-8,10-diynal |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C14H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QMRUCWGOZVOSBO-WDSQZYDDSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -2.681 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.786 |
| Compound Name | (4E,6R,7S,12E)-6,7-dihydroxytetradeca-4,12-dien-8,10-diynal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 232.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 232.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.4541297999999996 |
| Inchi | InChI=1S/C14H16O3/c1-2-3-4-5-7-10-13(16)14(17)11-8-6-9-12-15/h2-3,8,11-14,16-17H,6,9H2,1H3/b3-2+,11-8+/t13-,14+/m0/s1 |
| Smiles | C/C=C/C#CC#C[C@@H]([C@@H](/C=C/CCC=O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Erecta (Plant) Rel Props:Source_db:cmaup_ingredients