(3S,9E)-heptadeca-1,9,16-trien-4,6-diyn-3-ol
PubChem CID: 101711904
Connections displayed (default: 10).
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S,9E)-heptadeca-1,9,16-trien-4,6-diyn-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C17H22O |
| Prediction Swissadme | 1.0 |
| Inchi Key | JRLHSTVTOOELAF-DVQDXYAYSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -5.145 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.173 |
| Compound Name | (3S,9E)-heptadeca-1,9,16-trien-4,6-diyn-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 242.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9457443999999993 |
| Inchi | InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11,17-18H,1-2,5-9,12H2/b11-10+/t17-/m0/s1 |
| Smiles | C=CCCCCC/C=C/CC#CC#C[C@H](C=C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Convolvulus Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Digitalis Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients