3-Methyldecane
PubChem CID: 92239
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| Compound Synonyms | 3-Methyldecane, Decane, 3-methyl-, 13151-34-3, xi-3-Methyldecane, DTXSID60871213, 3Methyl decane, 2-Ethylnonane, Decane, 3methyl, decane, 3-methyl, starbld0027044, DTXCID00818884, CHEBI:187733, LMFA11000392, AKOS006274341, DB-241174, 690-370-5 |
|---|---|
| Ghose Rule | False |
| 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 | CCCCCCCCCC))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Saturated hydrocarbons |
| Description | Aroma constituent of milled chickpeas (Cicer arietinum) and dry-cured hamand is) also present in common rue (Ruta graveolens) and coconut flesh (Cocos nucifera). xi-3-Methyldecane is found in many foods, some of which are herbs and spices, fruits, animal foods, and pulses. |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 66.4 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyldecane |
| Prediction Hob | 1.0 |
| Class | Alkanes |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 5.9 |
| Superclass | Hydrocarbons |
| Subclass | Acyclic alkanes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C11H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJRUZTXRDDMYGM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -2.56 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.047 |
| Synonyms | 3-methyl-decane |
| Substituent Name | Acyclic alkane, Aliphatic acyclic compound |
| Esol Class | Moderately soluble |
| Compound Name | 3-Methyldecane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 156.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 156.31 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.0515406 |
| Inchi | InChI=1S/C11H24/c1-4-6-7-8-9-10-11(3)5-2/h11H,4-10H2,1-3H3 |
| Smiles | CCCCCCCC(C)CC |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Branched alkanes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965