1,9-Heptadecadiene-4,6-diyne-3,8-dione, (Z)-
PubChem CID: 15559227
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1,9-Heptadecadiene-4,6-diyne-3,8-dione, (Z)-, 65892-84-4, DTXSID801255692 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCCC/C=CC=O)C#CC#CC=O)C=C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFXDNWZWONCJFS-UVTDQMKNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4117647058823529 |
| Logs | -3.073 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.199 |
| Synonyms | falcarindione |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC(=O)C#CC#CC(=O)/C=CC |
| Compound Name | 1,9-Heptadecadiene-4,6-diyne-3,8-dione, (Z)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 256.339 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.309638999999999 |
| Inchi | InChI=1S/C17H20O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14H,2-3,5-9H2,1H3/b14-10- |
| Smiles | CCCCCCC/C=C\C(=O)C#CC#CC(=O)C=C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Opopanax Chironium (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279