Tetrahydroionol
PubChem CID: 107272
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| Compound Synonyms | Tetrahydroionol, 4361-23-3, Tetrahydroional, 4-(2,2,6-trimethylcyclohexyl)butan-2-ol, Cyclohexanepropanol, alpha,2,2,6-tetramethyl-, Cyclohexanepropanol, .alpha.,2,2,6-tetramethyl-, EINECS 224-445-7, 4-(2,2,6-Trimethylcyclohexyl)-2-butanol, DTXSID00863379, alpha,2,2,6-Tetramethylcyclohexanepropanol, SCHEMBL3504643, DTXCID80812007, AKOS006274301, NS00013227 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Apocarotenoids (β-), Megastigmanes |
| Deep Smiles | CCCCCCC)CCCC6C)C)))))))))O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 174.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2,2,6-trimethylcyclohexyl)butan-2-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H26O |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZWOWEPOVKVMEL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -3.904 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.971 |
| Synonyms | tetrahydroionol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | Tetrahydroionol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 198.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5996699999999997 |
| Inchi | InChI=1S/C13H26O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h10-12,14H,5-9H2,1-4H3 |
| Smiles | CC1CCCC(C1CCC(C)O)(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643724