1-Hexyl-3-methylcyclopentane
PubChem CID: 544055
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| Compound Synonyms | 1-Hexyl-3-methylcyclopentane, 61142-68-5, Cyclopentane, 1-hexyl-3-methyl-, 1-Hexyl-3-methylcyclopentane #, DTXSID80337689, HWRYHSGAVPPRHI-UHFFFAOYSA-N, DB-312196, NS00096369 |
|---|---|
| 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 | C1CCCC1 |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCCCCCCC5)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Saturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCC1 |
| Classyfire Subclass | Cycloalkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 107.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hexyl-3-methylcyclopentane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C12H24 |
| Scaffold Graph Node Bond Level | C1CCCC1 |
| Inchi Key | HWRYHSGAVPPRHI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 1-hexyl-3-methylcyclopentane |
| Esol Class | Moderately soluble |
| Compound Name | 1-Hexyl-3-methylcyclopentane |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H24/c1-3-4-5-6-7-12-9-8-11(2)10-12/h11-12H,3-10H2,1-2H3 |
| Smiles | CCCCCCC1CCC(C1)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 Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1010605 - 2. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1604167