(E,8S)-heptadec-9-en-4,6-diyn-8-ol
PubChem CID: 163084096
Connections displayed (default: 10).
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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 | 339.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E,8S)-heptadec-9-en-4,6-diyn-8-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Is Pains | False |
| Molecular Formula | C17H26O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIWXXCLBXNHHQU-FYPAKXHLSA-N |
| Fcsp3 | 0.6470588235294118 |
| Rotatable Bond Count | 9.0 |
| Compound Name | (E,8S)-heptadec-9-en-4,6-diyn-8-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.198 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 246.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 246.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.462142799999999 |
| Inchi | InChI=1S/C17H26O/c1-3-5-7-9-10-12-14-16-17(18)15-13-11-8-6-4-2/h14,16-18H,3-7,9-10,12H2,1-2H3/b16-14+/t17-/m1/s1 |
| Smiles | CCCCCCC/C=C/[C@@H](C#CC#CCCC)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajania Fastigiata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ambrosia Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Heracleum Mantegazzianum (Plant) Rel Props:Source_db:cmaup_ingredients