Hentriacontan-1-ol
PubChem CID: 68345
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| Compound Synonyms | 1-Hentriacontanol, Hentriacontan-1-ol, n-Hentriacontanol, Hentricontanol, Melissylalkohol, Myricylalkohol, Myrizylalkohol, 544-86-5, Hentricontan-1-ol, 3P76DL514D, EINECS 208-882-0, CHEBI:27640, DTXSID30862158, Hentriacontanol, 26444-39-3, UNII-3P76DL514D, EINECS 247-692-2, SCHEMBL438996, DTXCID80810962, ROOBHHSRWJOKSH-UHFFFAOYSA-N, LMFA05000096, NS00043311, C08378, Q20054527 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Fatty acyls |
| Description | Hentriacontanol, also known as melissylalkohol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, hentriacontanol is considered to be a fatty alcohol lipid molecule. Hentriacontanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Hentriacontanol can be found in pepper (spice), which makes hentriacontanol a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hentriacontan-1-ol |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 15.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H64O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ROOBHHSRWJOKSH-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 1.0 |
| Logs | -6.804 |
| Rotatable Bond Count | 29.0 |
| Logd | 5.233 |
| Synonyms | Hentricontan-1-ol, Hentricontanol, Melissylalkohol, Myricylalkohol, Myrizylalkohol, N-hentriacontanol, 1-Hentriacontanol, N-Hentriacontanol, 1-hentriacontanol, 14-hentriacontanol, hentriacontan-1-ol, hentriacontanol, hentriacontanol-1, hentriacontanol-l, hentricontanol, n-hentriacontanol |
| Esol Class | Insoluble |
| Functional Groups | CO |
| Compound Name | Hentriacontan-1-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.496 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.496 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 452.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -10.334882400000003 |
| Inchi | InChI=1S/C31H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32/h32H,2-31H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Fatty alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
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