(2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyn-8-ol
PubChem CID: 101745966
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 | 400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyn-8-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C17H22O |
| Prediction Swissadme | 1.0 |
| Inchi Key | BVVCAUWTOOENBU-AGTQTVRUSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -4.4 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.793 |
| Compound Name | (2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyn-8-ol |
| Prediction Hob Swissadme | 1.0 |
| 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 | 2.0 |
| Esol | -3.9739444 |
| Inchi | InChI=1S/C17H22O/c1-3-5-7-9-10-12-14-16-17(18)15-13-11-8-6-4-2/h3-4,6,14,16-18H,1,5,7,9-10,12H2,2H3/b6-4+,16-14-/t17-/m1/s1 |
| Smiles | C/C=C/C#CC#C[C@H](/C=C\CCCCCC=C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Thesioides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bonnetia Dinizii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycosmis Ovoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Raukaua Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Veronica Chamaedrys (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Vitex Agnus-Castus (Plant) Rel Props:Source_db:cmaup_ingredients