2-Methyl-3-nonacosanone
PubChem CID: 14058700
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| Compound Synonyms | 2-Methyl-3-nonacosanone, 117596-98-2, 2-methylnonacosan-3-one, CHEBI:175528, DTXSID301313584 |
|---|---|
| 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 | CCCCCCCCCCCCCCCCCCCCCCCCCCC=O)CC)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 346.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylnonacosan-3-one |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 14.3 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H60O |
| Inchi Key | HWDHIBLILCSTPN-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 26.0 |
| Synonyms | 2-methylnonacosan-3-one |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2-Methyl-3-nonacosanone |
| Kingdom | Organic compounds |
| Exact Mass | 436.464 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.464 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 436.8 |
| 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 |
| Inchi | InChI=1S/C30H60O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30(31)29(2)3/h29H,4-28H2,1-3H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Ketones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Dulcis (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138