cis-1,3-Dimethyl-2-methylenecyclohexane
PubChem CID: 21122289
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| Compound Synonyms | 19781-47-6, cis-1,3-Dimethyl-2-methylenecyclohexane, cis-2,6-Dimethyl-1-methylenecyclohexane, Cyclohexane, 1,3-dimethyl-2-methylene-, cis-, (1S,3R)-1,3-dimethyl-2-methylidenecyclohexane, 1,3-Dimethyl-2-methylenecyclohexane #, AKOS006273258, Cis-1,3-dimethyl-2-methyl enecyclohexane, DB-318918, (1R,3S)-1,3-dimethyl-2-methylenecyclohexane |
|---|---|
| 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 | CC1CCCCC1 |
| Deep Smiles | C=C[C@H]C)CCC[C@@H]6C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | CC1CCCCC1 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,3S)-1,3-dimethyl-2-methylidenecyclohexane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16 |
| Scaffold Graph Node Bond Level | C=C1CCCCC1 |
| Inchi Key | UTQSTOKTRPNZHE-OCAPTIKFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | cis-1,3-dimethyl-2-methylenecyclohexane |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C |
| Compound Name | cis-1,3-Dimethyl-2-methylenecyclohexane |
| Exact Mass | 124.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 124.22 |
| 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/C9H16/c1-7-5-4-6-8(2)9(7)3/h7-8H,3-6H2,1-2H3/t7-,8+ |
| Smiles | C[C@@H]1CCC[C@@H](C1=C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Leucanthemum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1388751