7-Methyl-3-octyne
PubChem CID: 142132
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| Compound Synonyms | 7-Methyl-3-octyne, 37050-06-9, 7-methyloct-3-yne, 3-Octyne, 7-methyl-, ZDXUMWBWHSCWBK-UHFFFAOYSA-, DTXSID00190556, ZDXUMWBWHSCWBK-UHFFFAOYSA-N, MFCD00041636, DB-359895, InChI=1/C9H16/c1-4-5-6-7-8-9(2)3/h9H,4,7-8H2,1-3H3 |
|---|---|
| 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#CCCCC)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Classyfire Subclass | Acetylenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 108.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methyloct-3-yne |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16 |
| Inchi Key | ZDXUMWBWHSCWBK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 7-methyl-3-octyne |
| Esol Class | Soluble |
| Functional Groups | CC#CC |
| Compound Name | 7-Methyl-3-octyne |
| Exact Mass | 124.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 124.22 |
| 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/C9H16/c1-4-5-6-7-8-9(2)3/h9H,4,7-8H2,1-3H3 |
| Smiles | CCC#CCCC(C)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 Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.793975