Cyclogeraniolane
PubChem CID: 18309
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| Compound Synonyms | 1,1,3-TRIMETHYLCYCLOHEXANE, 3073-66-3, Cyclogeraniolane, Cyclohexane, 1,1,3-trimethyl-, 3,3,5-trimethylcyclohexane, EINECS 221-347-6, NSC 73965, BRN 1900451, L13QEP2K04, AI3-28795, NSC-73965, 1,1,3-trimethyl-cyclohexane, DTXSID60858746, 4-05-00-00137 (Beilstein Handbook Reference), NSC73965, MFCD00039462, 1,3-Trimethylcyclohexane, Cyclohexane,1,3-trimethyl-, UNII-L13QEP2K04, Cyclohexane, 1,1,3trimethyl, DTXCID40809478, WLN: L6TJ A1 A1 C1, LMFA11000633, AKOS015906312, BS-22280, DB-047885, CS-0450794, NS00046361, T0827, T72270, 221-347-6 |
|---|---|
| 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 | CCCCCCC6)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 | 92.2 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1,3-trimethylcyclohexane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | PYOLJOJPIPCRDP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,1,3-trimethylcyclohexane, 3,3,5-trimethylcyclohexane |
| Esol Class | Soluble |
| Compound Name | Cyclogeraniolane |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H18/c1-8-5-4-6-9(2,3)7-8/h8H,4-7H2,1-3H3 |
| Smiles | CC1CCCC(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 Amomum Subulatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1336 - 2. Outgoing r'ship
FOUND_INto/from Asystasia Gangetica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643975