(1S,2S,4S)-1,2,4-trimethylcyclohexane
PubChem CID: 252327
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| Compound Synonyms | (1S,2S,4S)-1,2,4-trimethylcyclohexane, 1678-80-4, (1R,2R,4R)-rel-1,2,4-Trimethylcyclohexane, 7667-60-9, Cis,trans,trans-1,2,4-trimethylcyclohexane, trans,2,4-Trimethylcyclohexane, VCJPCEVERINRSG-CIUDSAMLSA-N, NSC73967, NSC-73967, r-1, t-2, t-4-trimethylcyclohexane, AKOS006273843, Cyclohexane,2,4-trimethyl-, trans,cis-, 1,2,4-Trimethylcyclohexane, cis,trans,trans, Cyclohexane,2,4-trimethyl-, (1.alpha.,2.beta.,4.beta.)- |
|---|---|
| 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 | C[C@H]CC[C@@H][C@H]C6)C))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Saturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cycloalkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2S,4S)-1,2,4-trimethylcyclohexane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | VCJPCEVERINRSG-CIUDSAMLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1alpha,2β,4β-trimethylcyclohexane |
| Esol Class | Soluble |
| Compound Name | (1S,2S,4S)-1,2,4-trimethylcyclohexane |
| Exact Mass | 126.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 126.24 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H18/c1-7-4-5-8(2)9(3)6-7/h7-9H,4-6H2,1-3H3/t7-,8-,9-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]([C@H](C1)C)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