4-Methylpentadecane
PubChem CID: 17751
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| Compound Synonyms | 4-METHYLPENTADECANE, Pentadecane, 4-methyl-, 2801-87-8, DTXSID90950702, 4-Methylpentadecan, 4-methyl-pentadecane, CHEBI:88650, DTXCID001378848, Q27160536 |
|---|---|
| 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 | CCCCCCCCCCCCCCC)))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Saturated hydrocarbons |
| Description | 4-methylpentadecane is a member of the class of compounds known as branched alkanes. Branched alkanes are acyclic branched hydrocarbons having the general formula CnH2n+2. 4-methylpentadecane can be found in a number of food items such as red bell pepper, green bell pepper, pepper (c. frutescens), and orange bell pepper, which makes 4-methylpentadecane a potential biomarker for the consumption of these food products. 4-methylpentadecane can be found primarily in saliva. |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 117.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylpentadecane |
| Prediction Hob | 1.0 |
| Class | Saturated hydrocarbons |
| Veber Rule | False |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 8.6 |
| Superclass | Hydrocarbons |
| Subclass | Alkanes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H34 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODDVOCXSLXTIIU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 1.0 |
| Logs | -7.057 |
| Rotatable Bond Count | 12.0 |
| Logd | 5.182 |
| Synonyms | Pentadecane, 4-methyl-, 4-methylpentadecane |
| Esol Class | Moderately soluble |
| Compound Name | 4-Methylpentadecane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 226.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.266 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 226.44 |
| 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 | -5.863677599999999 |
| Inchi | InChI=1S/C16H34/c1-4-6-7-8-9-10-11-12-13-15-16(3)14-5-2/h16H,4-15H2,1-3H3 |
| Smiles | CCCCCCCCCCCC(C)CCC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Branched alkanes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all