5-Methylundecane
PubChem CID: 94213
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 5-Methylundecane, Undecane, 5-methyl-, 1632-70-8, UNDECANE,5-METHYL-, NSC 158672, DTXSID201015959, Methylundecane, 5-methyl undecane, 5-methyl-undecane, Undecane, 5methyl, NSC158672, DTXCID101474112, LMFA11000466, NSC-158672, 810-461-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCCCCCCC))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Saturated hydrocarbons |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 76.1 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methylundecane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C12H26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QULNVKABFWNUCW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 1.0 |
| Logs | -6.297 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.08 |
| Synonyms | (m)undecane,5-methyl-, 5-methylundecane |
| Esol Class | Moderately soluble |
| Compound Name | 5-Methylundecane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 170.203 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.203 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 170.33 |
| 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 |
| Esol | -4.419008 |
| Inchi | InChI=1S/C12H26/c1-4-6-8-9-11-12(3)10-7-5-2/h12H,4-11H2,1-3H3 |
| Smiles | CCCCCCC(C)CCCC |
| Nring | 0.0 |
| 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 Anemone Rivularis (Plant) Rel Props:Reference:https://doi.org/10.5897/jmpr12.320 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1010605 - 3. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1604167