3-Octen-5-yne, 2,7-dimethyl-, (E)-
PubChem CID: 5358333
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 55956-33-7, 3-Octen-5-yne, 2,7-dimethyl-, (E)-, NSC244877, FGLNIYXXYPEICN-FNORWQNLSA-N, (E)-2,7-dimethyl-oct-3-en-5-yne, 3-Octen-5-yne,7-dimethyl-, (E)-, NSC-244877, (3E)-2,7-Dimethyl-3-octen-5-yne # |
|---|---|
| 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/C=C/C#CCC)C))))))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Classyfire Subclass | Enynes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 159.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2,7-dimethyloct-3-en-5-yne |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FGLNIYXXYPEICN-FNORWQNLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -4.19 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.02 |
| Synonyms | 3-octen-5-yne,2,7-dimethyl-,(e)- |
| Esol Class | Soluble |
| Functional Groups | CC#C/C=C/C |
| Compound Name | 3-Octen-5-yne, 2,7-dimethyl-, (E)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 136.23 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8803756 |
| Inchi | InChI=1S/C10H16/c1-9(2)7-5-6-8-10(3)4/h5,7,9-10H,1-4H3/b7-5+ |
| Smiles | CC(C)/C=C/C#CC(C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1431152