(2Z,9Z)-octadeca-2,9-dien-4,6-diyne-1,18-diol
PubChem CID: 44613552
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| Compound Synonyms | CHEMBL1077009 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z,9Z)-octadeca-2,9-dien-4,6-diyne-1,18-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C18H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LETMGPQSRWMBMO-FBOKGXLDSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.637 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.736 |
| Compound Name | (2Z,9Z)-octadeca-2,9-dien-4,6-diyne-1,18-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 274.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.5525047999999995 |
| Inchi | InChI=1S/C18H26O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h1-2,14,16,19-20H,3-5,7,9,11,13,15,17-18H2/b2-1-,16-14- |
| Smiles | C(CCCCO)CCC/C=C\CC#CC#C/C=C\CO |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Longiradiatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all