1,3-Dimethylcyclohexane
PubChem CID: 11564
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| Compound Synonyms | 1,3-DIMETHYLCYCLOHEXANE, 591-21-9, Cyclohexane, 1,3-dimethyl-, 1,3-Dimethylcyclohexane,c&t, m-Dimethylcyclohexane, EINECS 209-707-0, UNII-GXC28JSY8G, MFCD00064173, GXC28JSY8G, Hexahydro-m-xylene, DTXSID10858731, 1,3-Dimethylcyclohexane cis-trans, cis,trans-1,3-Dimethylcyclohexane, 1,3-Dimethylcyclohexane, cis + trans, 1,3-dimethyl-cyclohexane, Cyclohexane, 1,3dimethyl, CHEMBL1952259, DTXCID10809465, cis-/trans-1,3-Dimethylcyclohexane, AKOS015913315, BS-22669, DB-053323, D0699, NS00080459, 1,3-Dimethylcyclohexane, m-Dimethylcyclohexane, 1,3-Dimethylcyclohexane, mixture of cis and trans, 1,3-Dimethylcyclohexane (cis- and trans- mixture), 209-707-0 |
|---|---|
| Ghose Rule | False |
| 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 | Hydrocarbons |
| Deep Smiles | CCCCCCC6)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Saturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cycloalkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 58.4 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-dimethylcyclohexane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | SGVUHPSBDNVHKL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,3-dimethylcyclohexane |
| Esol Class | Soluble |
| Compound Name | 1,3-Dimethylcyclohexane |
| Exact Mass | 112.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 112.21 |
| 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/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3 |
| Smiles | CC1CCCC(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 Asystasia Gangetica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643975 - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Albus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699823