1,3-Butadiyne
PubChem CID: 9997
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| Compound Synonyms | 1,3-Butadiyne, Diacetylene, buta-1,3-diyne, Biacetylene, 460-12-8, BUTADIYNE, Biethynyl, UNII-6389J044O5, HC#CC#CH, EINECS 207-303-9, HC.$.CC.$.CH, 6389J044O5, DTXSID8060036, CHEBI:37820, Poly-diacetylene, DTXCID0040462, UN1954, NS00031579, Q422802 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | C#CC#C |
| Heavy Atom Count | 4.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 67.1 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | buta-1,3-diyne |
| Veber Rule | True |
| Classyfire Superclass | Acetylides |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H2 |
| Inchi Key | LLCSWKVOHICRDD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1,3-butadiyne |
| Esol Class | Very soluble |
| Functional Groups | C#CC#C |
| Compound Name | 1,3-Butadiyne |
| Exact Mass | 50.0157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 50.0157 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 50.06 |
| 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/C4H2/c1-3-4-2/h1-2H |
| Smiles | C#CC#C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1232609