Cicutol
PubChem CID: 5315864
Connections displayed (default: 10).
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| Compound Synonyms | Cicutol, 109116-12-3, (8E,10E,12E)-heptadeca-8,10,12-trien-4,6-diyn-1-ol, NS00094448 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 398.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8E,10E,12E)-heptadeca-8,10,12-trien-4,6-diyn-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C17H22O |
| Prediction Swissadme | 1.0 |
| Inchi Key | OGSBOMXZSBQDPF-SUTYWZMXSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -4.569 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.303 |
| Compound Name | Cicutol |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.9235443999999986 |
| Inchi | InChI=1S/C17H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h5-10,18H,2-4,15-17H2,1H3/b6-5+,8-7+,10-9+ |
| Smiles | CCCC/C=C/C=C/C=C/C#CC#CCCCO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cicuta Virosa (Plant) Rel Props:Source_db:cmaup_ingredients