(2E,4E,9Z)-octadeca-2,4,9-trien-6-yne-1,18-diol
PubChem CID: 44613550
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| Compound Synonyms | CHEMBL1092808 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,9Z)-octadeca-2,4,9-trien-6-yne-1,18-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C18H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZQVZNIBOPZYDK-UTKXXTPHSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.256 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.917 |
| Compound Name | (2E,4E,9Z)-octadeca-2,4,9-trien-6-yne-1,18-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 276.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 276.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.656503999999999 |
| Inchi | InChI=1S/C18H28O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h1-2,10,12,14,16,19-20H,3-5,7,9,11,13,15,17-18H2/b2-1-,12-10+,16-14+ |
| Smiles | C(CCCCO)CCC/C=C\CC#C/C=C/C=C/CO |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Longiradiatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all