1-Hexen-3-yne
PubChem CID: 139568
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| Compound Synonyms | 1-Hexen-3-yne, hex-1-en-3-yne, 13721-54-5, Ethylvinylacetylene, Vinylethylacetylene, 1-Hexene-3-yne, C2H5C.$.CCH=CH2, DTXSID10160109, DTXCID0082600, AKOS006272638 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCC#CC=C |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Classyfire Subclass | Enynes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 87.1 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hex-1-en-3-yne |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8 |
| Inchi Key | BYSRUWKGUGERFI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1-hexen-3-yne |
| Esol Class | Very soluble |
| Functional Groups | C=CC#CC |
| Compound Name | 1-Hexen-3-yne |
| Exact Mass | 80.0626 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 80.0626 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 80.13 |
| 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/C6H8/c1-3-5-6-4-2/h3H,1,4H2,2H3 |
| Smiles | CCC#CC=C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Cedrus Libani (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813249