trans-1,2-Dimethylcyclopentane
PubChem CID: 252359
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| Compound Synonyms | trans-1,2-Dimethylcyclopentane, 822-50-4, (1R,2R)-1,2-dimethylcyclopentane, Cyclopentane, 1,2-dimethyl-, trans-, 1,trans-2-Dimethylcyclopentane, 1,2-Dimethylcyclopentane, trans-, 1,2-TRANS-DIMETHYLCYCLOPENTANE, Cyclopentane,1,2-dimethyl-, (1R,2R)-rel-, Cyclopentane, 1,2-dimethyl-, (1R,2R)-rel-, EINECS 212-500-8, NSC-74147, 942K50C92R, t-1,2-Dimethylcyclopentane, (E)-1,2-Dimethylcyclopentane, UNII-942K50C92R, 1,2-Dimethylcyclopentane, trans, NSC 74147, Cyclopentane,2-dimethyl-, trans-, DTXSID101015837, NSC74147, AT39245, Cyclopentane, 1,2dimethyl, (1R,2R)rel, Q27896748 |
|---|---|
| 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]CCC[C@H]5C |
| 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,2R)-1,2-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 | RIRARCHMRDHZAR-RNFRBKRXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | trans-1,2-dimethylcyclopentane |
| Esol Class | Soluble |
| Compound Name | trans-1,2-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/c1-6-4-3-5-7(6)2/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1 |
| Smiles | C[C@@H]1CCC[C@H]1C |
| 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