Oct-3-yne
PubChem CID: 84849
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| Compound Synonyms | 3-Octyne, 15232-76-5, Oct-3-yne, Butylethylacetylene, EINECS 239-280-6, UDEISTCPVNLKRJ-UHFFFAOYSA-, DTXSID60871238, Ethylbutylacetylene, MFCD00027276, 1-Ethyl-2-butylacetylene, C4H9C.$.CC2H5, DTXCID40818909, AKOS015842687, DB-043139, NS00052314, O0126, D91806, Q15718384, 239-280-6 |
|---|---|
| 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 | CCCCC#CCC |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Classyfire Subclass | Acetylenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 89.1 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | oct-3-yne |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14 |
| Inchi Key | UDEISTCPVNLKRJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3-octyne |
| Esol Class | Soluble |
| Functional Groups | CC#CC |
| Compound Name | Oct-3-yne |
| Exact Mass | 110.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 110.11 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 110.2 |
| 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/C8H14/c1-3-5-7-8-6-4-2/h3-5,7H2,1-2H3 |
| Smiles | CCCCC#CCC |
| 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 Melissa Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662588 - 2. Outgoing r'ship
FOUND_INto/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1407678