1-Nonen-4-one
PubChem CID: 6428774
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| Compound Synonyms | non-1-en-4-one, 1-nonen-4-one, 61168-10-3, DTXSID90423860, L3JF6BS9DH, SCHEMBL176299, DTXCID60374698, CHEBI:195697 |
|---|---|
| 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 | CCCCCC=O)CC=C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Detected in volatile constituents of Capsicum annuum grossum. 1-Nonen-4-one is found in many foods, some of which are green bell pepper, italian sweet red pepper, yellow bell pepper, and herbs and spices. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | non-1-en-4-one |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.6 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O |
| Inchi Key | WDBHYTAEQAWRCQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | Non-1-en-4-one, 1-nonen-4-one |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CC(C)=O |
| Compound Name | 1-Nonen-4-one |
| Kingdom | Organic compounds |
| Exact Mass | 140.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 140.22 |
| Gi Absorption | True |
| 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/C9H16O/c1-3-5-6-8-9(10)7-4-2/h4H,2-3,5-8H2,1H3 |
| Smiles | CCCCCC(=O)CC=C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Ketones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729