1,22-Docosanediol
PubChem CID: 347359
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| Compound Synonyms | 1,22-Docosanediol, docosane-1,22-diol, 22513-81-1, MFCD30470109, NSC405997, 1,22-hexadecanediol, SCHEMBL472790, CHEMBL470773, DTXSID00324197, NSC-405997, BS-47588, SY296065, DB-161846, E83882 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | OCCCCCCCCCCCCCCCCCCCCCCO |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 184.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | docosane-1,22-diol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H46O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HIBKFQRBONXURO-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 1.0 |
| Logs | -6.324 |
| Rotatable Bond Count | 21.0 |
| Logd | 3.753 |
| Synonyms | 1,22-docosanediol |
| Esol Class | Poorly soluble |
| Functional Groups | CO |
| Compound Name | 1,22-Docosanediol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 342.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.1032696 |
| Inchi | InChI=1S/C22H46O2/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24/h23-24H,1-22H2 |
| Smiles | C(CCCCCCCCCCCO)CCCCCCCCCCO |
| 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 Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hibiscus Syriacus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Panax Pseudo-Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all