(2E,9Z)-2,9,16-heptadecatrien-4,6-diyn-1,8-diol
PubChem CID: 24205422
Connections displayed (default: 10).
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| Compound Synonyms | (2E,9Z)-2,9,16-heptadecatrien-4,6-diyn-1,8-diol, NSC735473, NSC-735473 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2E,8R,9Z)-heptadeca-2,9,16-trien-4,6-diyne-1,8-diol |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C17H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UOQDNDFAPLNEJQ-BWWIHZRHSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -3.85 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.12 |
| Compound Name | (2E,9Z)-2,9,16-heptadecatrien-4,6-diyn-1,8-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 258.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.2196382 |
| Inchi | InChI=1S/C17H22O2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18/h2,10-11,13-14,17-19H,1,3-6,8,16H2/b13-10+,14-11-/t17-/m1/s1 |
| Smiles | C=CCCCCC/C=C\[C@H](C#CC#C/C=C/CO)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 Vitex Agnus-Castus (Plant) Rel Props:Source_db:cmaup_ingredients