1-Chlorooctadecane
PubChem CID: 18815
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| Compound Synonyms | 1-CHLOROOCTADECANE, 3386-33-2, Octadecyl chloride, Octadecane, 1-chloro-, n-Octadecyl chloride, Stearyl chloride, Chlorooctadecane, chloroctadecyl, NSC 5543, EINECS 222-207-7, UNII-73H8VD533I, DTXSID3027536, AI3-28591, 73H8VD533I, NSC-5543, 1-OCTADECYL CHLORIDE, DTXCID007536, EC 222-207-7, J595I, stearylchloride, Octadecane, chloro-, 1-Chlorooctadecane 10000 microg/mL in Dichloromethane, Octadecane, 1-chloro-, 1-Chlorooctadecane, 1-Octadecyl chloride, NSC 5543, Octadecyl chloride, n-Octadecyl chloride, 1-chloro-octadecane, MFCD00000960, 1-chloranyloctadecane, 1-Chlorooctadecane, 96%, SCHEMBL7496, CHEMBL3187568, NSC5543, Tox21_202998, AKOS009031592, 1-Chlorooctadecane, analytical standard, CS-W014556, NCGC00260543-01, CAS-3386-33-2, DB-048506, NS00007161, EN300-19888, A10751, A821964, Q27266182 |
|---|---|
| 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 | Halogenated hydrocarbons |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCl |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Organochlorides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 145.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-chlorooctadecane |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Organohalogen compounds |
| Xlogp | 10.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H37Cl |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUQPJRPDRDVQMN-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 1.0 |
| Logs | -7.114 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.142 |
| Synonyms | 1-chlorooctadecane, octadecyl chloride |
| Esol Class | Poorly soluble |
| Functional Groups | CCl |
| Compound Name | 1-Chlorooctadecane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.258 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 288.9 |
| 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 | -6.9447714 |
| Inchi | InChI=1S/C18H37Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCl |
| 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 Alternanthera Sessilis (Plant) Rel Props:Reference:https://doi.org/10.7324/japs.2016.601222 - 2. Outgoing r'ship
FOUND_INto/from Antidesma Bunius (Plant) Rel Props:Reference:https://doi.org/10.1007/s10600-017-2231-9 - 3. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1098/rsos.190211 - 4. Outgoing r'ship
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all