Cyclohexane, 2-butyl-1,1,3-trimethyl-
PubChem CID: 549926
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 54676-39-0, Cyclohexane, 2-butyl-1,1,3-trimethyl-, 2-BUTYL-1,1,3-TRIMETHYL-CYCLOHEXANE, 2-Butyl-1,1,3-trimethylcyclohexane, DTXSID70338564, 1,1,3-Trimethyl-2-butyl-cyclohexane, AKOS006274096, 2-Butyl-1,1,3-trimethylcyclohexane #, 1,3,3-trimethyl-2-(but-1-yl)-cyclohexane, NS00096325 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | CCCCCCC)CCCC6C)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Saturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cycloalkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 146.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-butyl-1,1,3-trimethylcyclohexane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H26 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | PUUCZCJOATUHNE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1,3,3-trimethyl-2-butylcyclohexane |
| Esol Class | Moderately soluble |
| Compound Name | Cyclohexane, 2-butyl-1,1,3-trimethyl- |
| Exact Mass | 182.203 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.203 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 182.35 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H26/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h11-12H,5-10H2,1-4H3 |
| Smiles | CCCCC1C(CCCC1(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Aquatica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698051