3-Methyltridecane
PubChem CID: 110848
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| Compound Synonyms | 3-Methyltridecane, 6418-41-3, Tridecane, 3-methyl-, 3-methyl-tridecane, Tridecane, 3-methyI-, DTXSID70880750, Tridecane, 3methyl, CHEBI:229407, DTXCID301022111, LMFA11000408, AKOS006275657, DB-054623, NS00096365, 680-581-0 |
|---|---|
| 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 | CCCCCCCCCCCCC))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Saturated hydrocarbons |
| Description | 3-methyltridecane is a member of the class of compounds known as branched alkanes. Branched alkanes are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 3-methyltridecane is considered to be a hydrocarbon lipid molecule. 3-methyltridecane can be found in black walnut, which makes 3-methyltridecane a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 96.2 |
| 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-methyltridecane |
| Prediction Hob | 1.0 |
| Class | Saturated hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 7.5 |
| Superclass | Hydrocarbons |
| Subclass | Alkanes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLHRRMKILFRDGV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 1.0 |
| Logs | -6.791 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.965 |
| Synonyms | Tridecane, 3-methyI-, Tridecane, 3-methyl-, 3-methyltridecane |
| Esol Class | Moderately soluble |
| Compound Name | 3-Methyltridecane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.235 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 198.39 |
| 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 | -5.141342799999999 |
| Inchi | InChI=1S/C14H30/c1-4-6-7-8-9-10-11-12-13-14(3)5-2/h14H,4-13H2,1-3H3 |
| Smiles | CCCCCCCCCCC(C)CC |
| Nring | 0.0 |
| 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 Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020 - 3. Outgoing r'ship
FOUND_INto/from Juglans Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all