Cyclododecyne
PubChem CID: 136909
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| Compound Synonyms | Cyclododecyne, 1129-90-4, CHEBI:37819, DTXSID30150209, 1-Cyclododecyne, 1-Cyclododecyne #, DTXCID2072700, DB-243305, Q27117279 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCCCCCCCC1 |
| Deep Smiles | CCCCCCC#CCCCC%12 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCCCCCCCCC1 |
| Classyfire Subclass | Acetylenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 139.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | cyclododecyne |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20 |
| Scaffold Graph Node Bond Level | C1#CCCCCCCCCCC1 |
| Inchi Key | BYDOJAHKOHCERE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | cyclododecyne |
| Esol Class | Moderately soluble |
| Functional Groups | CC#CC |
| Compound Name | Cyclododecyne |
| Exact Mass | 164.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.157 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 164.29 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-10H2 |
| Smiles | C1CCCCCC#CCCCC1 |
| Np Classifier Biosynthetic Pathway | Fatty acids, Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Reference:ISBN:9788185042145