trans,cis-1,2,3-Trimethylcyclopentane
PubChem CID: 6432144
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| Compound Synonyms | Cyclopentane, 1,2,3-trimethyl-, cis-1,2,trans-1,3-, Cyclopentane, 1,2,3-trimethyl-, (1.alpha.,2.alpha.,3.beta.)-, 15890-40-1, CIS,CIS,TRANS-1,2,3-TRIMETHYLCYCLOPENTANE, VCWNHOPGKQCXIQ-BQBZGAKWSA-N, DTXSID701015980, 1,trans-2,cis-3-trimethylcyclopentane, trans,cis-1,2,3-Trimethylcyclopentane, 1-cis-2, trans-3-Trimethylcyclopentane, 1,2,3-Trimethylcyclopentane, cis, trans, 1,2,3-Trimethylcyclopentane, trans, cis, rel-(1R,3R)-1,2,3-Trimethylcyclopentane, Cyclopentane, 1,2,3-trimethyl-, cis,trans, Cyclopentane, 1,2,3-trimethyl-, trans, cis |
|---|---|
| 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 | CC[C@@H]C)CC[C@@H]5C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Saturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCC1 |
| Classyfire Subclass | Cycloalkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 66.1 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,3S)-1,2,3-trimethylcyclopentane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16 |
| Scaffold Graph Node Bond Level | C1CCCC1 |
| Inchi Key | VCWNHOPGKQCXIQ-BQBZGAKWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1alpha,2alpha,3β-trimethylcyclopentane |
| Esol Class | Soluble |
| Compound Name | trans,cis-1,2,3-Trimethylcyclopentane |
| 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/c1-6-4-5-7(2)8(6)3/h6-8H,4-5H2,1-3H3/t6-,7-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H](C1C)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