Isooctadecane
PubChem CID: 15265
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| Compound Synonyms | 2-METHYLHEPTADECANE, Heptadecane, 2-methyl-, 1560-89-0, Isooctadecane, 2-METHYL-HEPTADECANE, EINECS 276-354-7, GK7FXL06Y8, NSC-125393, 72123-30-9, Hexadecane, dimethyl-, NSC125393, NSC 125393, AI3-35565, UNII-GK7FXL06Y8, DTXSID3073266, DTXSID701055441, LMFA11000344, 16-Methylheptadecane, NSC 125393, NS00096006, 276-354-7 |
|---|---|
| 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 | CCCCCCCCCCCCCCCCC)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Saturated hydrocarbons |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 137.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylheptadecane |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 9.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H38 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJWUMFHQJJBBOD-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 1.0 |
| Logs | -7.222 |
| Rotatable Bond Count | 14.0 |
| Logd | 5.052 |
| Synonyms | 2-methyl heptadecane, 2-methyl-heptadecane, 2-methylheptadecane |
| Esol Class | Poorly soluble |
| Compound Name | Isooctadecane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.297 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.297 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 254.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.592312399999999 |
| Inchi | InChI=1S/C18H38/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3/h18H,4-17H2,1-3H3 |
| Smiles | CCCCCCCCCCCCCCCC(C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Centaurea Iberica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886164 - 2. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (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 - 4. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all