(2E,8E,10E)-heptadeca-2,8,10,16-tetraen-4,6-diyn-1-ol
PubChem CID: 14191354
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,8E,10E)-heptadeca-2,8,10,16-tetraen-4,6-diyn-1-ol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Is Pains | False |
| Molecular Formula | C17H20O |
| Prediction Swissadme | 1.0 |
| Inchi Key | VNZGFKQARLEAQK-YJWTVKCOSA-N |
| Fcsp3 | 0.2941176470588235 |
| Rotatable Bond Count | 8.0 |
| Compound Name | (2E,8E,10E)-heptadeca-2,8,10,16-tetraen-4,6-diyn-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 240.151 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 240.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 240.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.753545199999999 |
| Inchi | InChI=1S/C17H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2,7-10,15-16,18H,1,3-6,17H2/b8-7+,10-9+,16-15+ |
| Smiles | C=CCCCC/C=C/C=C/C#CC#C/C=C/CO |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cirsium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients