Heptadecane, 9-hexyl-
PubChem CID: 296566
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| Compound Synonyms | Heptadecane, 9-hexyl-, 9-n-Hexylheptadecane, 55124-79-3, 9-Hexylheptadecane, DTXSID90304680, 9-hexyl-heptadecane, NSC166784, 9-Hexylheptadecane #, HEPTADECANE, 9-HEXYL, DTXCID00255811, NSC-166784 |
|---|---|
| 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))))))))CCCCCC |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Saturated hydrocarbons |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 180.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-hexylheptadecane |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 12.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H48 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZUSMXUXZJCOSPV-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 1.0 |
| Logs | -1.354 |
| Rotatable Bond Count | 19.0 |
| Logd | -0.785 |
| Synonyms | 9-n-hexyl-heptadecane |
| Esol Class | Poorly soluble |
| Compound Name | Heptadecane, 9-hexyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.376 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 324.6 |
| 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 | -8.398149400000001 |
| Inchi | InChI=1S/C23H48/c1-4-7-10-13-15-18-21-23(20-17-12-9-6-3)22-19-16-14-11-8-5-2/h23H,4-22H2,1-3H3 |
| Smiles | CCCCCCCCC(CCCCCC)CCCCCCCC |
| Nring | 2.0 |
| 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 Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Prunella Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644102