(3Z,6R,7R,9Z,12Z)-pentadeca-3,9,12-trien-1-yne-6,7-diol
PubChem CID: 162957489
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3Z,6R,7R,9Z,12Z)-pentadeca-3,9,12-trien-1-yne-6,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IAEFGPNTEIJHNJ-DJUMBGJCSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.255 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.307 |
| Compound Name | (3Z,6R,7R,9Z,12Z)-pentadeca-3,9,12-trien-1-yne-6,7-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.6045018 |
| Inchi | InChI=1S/C15H22O2/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-17H,3,8,12-13H2,1H3/b7-5-,10-6-,11-9-/t14-,15-/m1/s1 |
| Smiles | CC/C=C\C/C=C\C[C@H]([C@@H](C/C=C\C#C)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Saponaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Solanum Aethiopicum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients