2,2,3-Trimethylhexane
PubChem CID: 28021
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| Compound Synonyms | 2,2,3-TRIMETHYLHEXANE, 16747-25-4, Pentane, tetramethyl-, Hexane, 2,2,3-trimethyl-, EINECS 240-806-1, DTXSID20274842, 2,2,3-trimethyl-hexane, tetramethylpentane, 60265-51-2, DTXCID90226297, AKOS006275688, NS00052015, Q2813761, 240-806-1 |
|---|---|
| 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 | CCCCCC)C)C))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Saturated hydrocarbons |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 66.6 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,3-trimethylhexane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H20 |
| Inchi Key | CBVFSZDQEHBJEQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | hexane,2,2,3-trimethyl |
| Esol Class | Soluble |
| Compound Name | 2,2,3-Trimethylhexane |
| Exact Mass | 128.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.157 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 128.25 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H20/c1-6-7-8(2)9(3,4)5/h8H,6-7H2,1-5H3 |
| Smiles | CCCC(C)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 Agastache Rugosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644084