2,2,7-Trimethyl-3-octyne
PubChem CID: 41442
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| Compound Synonyms | 2,2,7-TRIMETHYL-3-OCTYNE, 55402-13-6, 3-Octyne, 2,2,7-trimethyl-, 2,2,7-Trimethyl-3-octyne #, DTXSID60203959, SVPYGFZVGOGXPP-UHFFFAOYSA-N, DB-302053, NS00096337 |
|---|---|
| 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)C)C))))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Classyfire Subclass | Acetylenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,7-trimethyloct-3-yne |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVPYGFZVGOGXPP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8181818181818182 |
| Logs | -6.54 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.383 |
| Synonyms | 2,2,7-trimethyl-3-octyne |
| Esol Class | Soluble |
| Functional Groups | CC#CC |
| Compound Name | 2,2,7-Trimethyl-3-octyne |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.157 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 152.28 |
| 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 |
| Esol | -3.4808421999999997 |
| Inchi | InChI=1S/C11H20/c1-10(2)8-6-7-9-11(3,4)5/h10H,6,8H2,1-5H3 |
| Smiles | CC(C)CCC#CC(C)(C)C |
| Nring | 5.0 |
| 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 Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nilgirianthus Ciliatus (Plant) Rel Props:Reference:ISBN:9770972795006