trans-1,3-Dimethylcyclopentane
PubChem CID: 15656
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| Compound Synonyms | trans-1,3-Dimethylcyclopentane, 1759-58-6, 1,trans-3-Dimethylcyclopentane, (1R,3R)-1,3-dimethylcyclopentane, Cyclopentane, 1,3-dimethyl-, trans-, 1,3-Dimethylcyclopentane, trans, EINECS 217-163-0, NSC 74148, Cyclopentane, 1,3-Dimethyl-, (E)-, t-1,3-dimethylcyclopentane, DTXSID501015839, Cyclopentane, 1,3-dimethyl-, (1R,3R)-rel-, 1,trans3Dimethylcyclopentane, 930-58-5, Cyclopentane,3-dimethyl-, trans-, Cyclopentane, 1,3Dimethyl, (E), DTXCID501473992, NSC74148, NSC-74148, trans-(+)-1,3-Dimethylcyclopentane, AKOS022181277, (1r)-trans-1,3-dimethyl-cyclopentane, Cyclopentane, 1,3dimethyl, trans (8CI), Cyclopentane, 1,3-dimethyl-, trans-(8CI), Cyclopentane, 1,3dimethyl, trans (8CI)(9CI), Cyclopentane, 1,3-dimethyl-, trans-(8CI)(9CI), 217-163-0 |
|---|---|
| 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 | C1CCCC1 |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | C[C@@H]CC[C@H]C5)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Saturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCC1 |
| Classyfire Subclass | Cycloalkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 49.1 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,3R)-1,3-dimethylcyclopentane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14 |
| Scaffold Graph Node Bond Level | C1CCCC1 |
| Inchi Key | XAZKFISIRYLAEE-RNFRBKRXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | trans-1,3-dimethylcyclopentane |
| Esol Class | Soluble |
| Compound Name | trans-1,3-Dimethylcyclopentane |
| Exact Mass | 98.1096 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 98.1096 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 98.19 |
| 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/C7H14/c1-6-3-4-7(2)5-6/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](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 Sonchus Arvensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.989185