1-Hepten-5-yne, 2-methyl-3-methylene-
PubChem CID: 569164
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| Compound Synonyms | 1-Hepten-5-yne, 2-methyl-3-methylene-, 2-methyl-3-methylidenehept-1-en-5-yne, MYTVFGSTXPHJTF-UHFFFAOYSA-N, 2-Methyl-3-methylene-1-hepten-5-yne #, 76003-40-2 |
|---|---|
| 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 | CC#CCC=C)C=C)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 183.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-3-methylidenehept-1-en-5-yne |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12 |
| Inchi Key | MYTVFGSTXPHJTF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-methyl-3-methylene-5-heptane |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(=C)C, CC#CC |
| Compound Name | 1-Hepten-5-yne, 2-methyl-3-methylene- |
| Exact Mass | 120.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 120.094 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 120.19 |
| 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/C9H12/c1-5-6-7-9(4)8(2)3/h2,4,7H2,1,3H3 |
| Smiles | CC#CCC(=C)C(=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 Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279