Cyclohexane, 1-methyl-3-(1-methylethyl)-
PubChem CID: 27938
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1-methyl-3-propan-2-ylcyclohexane, Cyclohexane, 1-methyl-3-(1-methylethyl)-, 16580-24-8, 1-methyl-3-(1-methylethyl)-cyclohexane, m-menthane, 1-methyl-3-isopropylcyclohexane, m-methane, m-Menthane, (1R,3R)-(+)-, DTXSID20871259, CHEBI:229283, 1-Isopropyl-3-methylcyclohexane #, m-Menthane, (1S,3S)-(+)-, LMFA11000653, 1-Methyl-3-(propan-2-yl)cyclohexane, 1-ISOPROPYL-3-METHYLCYCLOHEXANE, 1-methyl-3-(1-methylethyl)cyclohexane, Q22131874 |
|---|---|
| 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)CC)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 94.2 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-3-propan-2-ylcyclohexane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRDCBPPMQOPHOU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.792 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.353 |
| Synonyms | cyclohexane,1-methyl-3-(1-methylet) |
| Esol Class | Soluble |
| Compound Name | Cyclohexane, 1-methyl-3-(1-methylethyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 140.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.157 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 140.27 |
| 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 |
| Esol | -3.5101739999999997 |
| Inchi | InChI=1S/C10H20/c1-8(2)10-6-4-5-9(3)7-10/h8-10H,4-7H2,1-3H3 |
| Smiles | CC1CCCC(C1)C(C)C |
| Nring | 1.0 |
| 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 Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1165151 - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all