2-Heneicosanone
PubChem CID: 529805
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| Compound Synonyms | 2-Heneicosanone, 22589-04-4, henicosan-2-one, Heneicosan-2-one, heneicosa-2-one, SCHEMBL963197, DTXSID50336189, CHEBI:179411, LMFA12000220, AS-82129, E77641 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCC=O)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 222.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | henicosan-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 9.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H42O |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUVUIDMZOWHIIJ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9523809523809524 |
| Logs | -6.934 |
| Rotatable Bond Count | 18.0 |
| Logd | 4.628 |
| Synonyms | 2-heneicosanone, 2-heneicosnone, heneicosan-2-one |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2-Heneicosanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.324 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 310.6 |
| 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 | -6.568809199999999 |
| Inchi | InChI=1S/C21H42O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22/h3-20H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCC(=O)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 Commelina Erecta (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Cynomorium Songaricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all