Cyclooctane, (1-methylpropyl)-
PubChem CID: 549894
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| Compound Synonyms | Cyclooctane, (1-methylpropyl)-, butan-2-ylcyclooctane, 16538-89-9, Cyclooctane, sec-butyl-, Sec-butylcyclooctane #, DTXSID30880736, WWQZOWLEGAPJPX-UHFFFAOYSA-N, NS00096302 |
|---|---|
| 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 | C1CCCCCCC1 |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCCCCCCC8))))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Saturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCCCCC1 |
| Classyfire Subclass | Cycloalkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 98.6 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butan-2-ylcyclooctane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C12H24 |
| Scaffold Graph Node Bond Level | C1CCCCCCC1 |
| Inchi Key | WWQZOWLEGAPJPX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | (1-methylpropyl)cyclooctane |
| Esol Class | Moderately soluble |
| Compound Name | Cyclooctane, (1-methylpropyl)- |
| Exact Mass | 168.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 168.32 |
| 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/C12H24/c1-3-11(2)12-9-7-5-4-6-8-10-12/h11-12H,3-10H2,1-2H3 |
| Smiles | CCC(C)C1CCCCCCC1 |
| 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 Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965