1,2,3-Trimethylcyclohexane
PubChem CID: 15507
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| Compound Synonyms | 1,2,3-TRIMETHYLCYCLOHEXANE, 1678-97-3, Cyclohexane, 1,2,3-trimethyl-, EINECS 216-838-7, cis,cis,cis-1,2,3-Trimethylcyclohexane, 1678-81-5, DTXSID10862732, Cyclohexane, 1,2,3-trimethyl-, (1.alpha.,2.alpha.,3.alpha.)-, 1,2,3-Trimethylcyclohexane,cis, cis-1,2,3-Trimethylcyclohexane, 1,cis-2,cis-3-Trimethylcyclohexane, Cyclohexane, 1,2,3-trimethyl-, cis, MFCD00045496, 1,2,3-Trimethylcyclohexane-, (1.alpha.,2.alpha.,3.alpha.)- #, DTXCID00811456, DB-043719, NS00046104, T0824, T71900, 216-838-7 |
|---|---|
| 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 | CCCC)CCCC6C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Saturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cycloalkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 76.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2,3-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 | DQTVJLHNWPRPPH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,2,3-trimethylcyclohexane |
| Esol Class | Soluble |
| Compound Name | 1,2,3-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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H18/c1-7-5-4-6-8(2)9(7)3/h7-9H,4-6H2,1-3H3 |
| Smiles | CC1CCCC(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 Rhizophora Apiculata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748 - 2. Outgoing r'ship
FOUND_INto/from Rhizophora Mucronata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748