Egomaketone
PubChem CID: 42978
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| Compound Synonyms | EGOMAKETONE, 59204-74-9, Egomacetone, 1-(furan-3-yl)-4-methylpent-3-en-1-one, HSDB 3484, 3-Penten-1-one, 1-(3-furanyl)-4-methyl-, O37E2Q1R62, EGOMACETONE [HSDB], 3-(4-methyl-3-pentenoyl)furan, DTXSID90207945, 1-(3-Furanyl)-4-methyl-3-Penten-1-one, 3-PENTEN-1-ONE, 1-(3-FURYL)-4-METHYL-, UNII-O37E2Q1R62, 3-Penten-1-one, 1-Furan-3-yl-4-methylpent-3-en-1-one, DTXCID40130436, CHEBI:180397, 3Penten1one, 1(3furanyl)4methyl, AKOS006277386, 1-furan-3-yl-4-methyl-pent-3-en-1-one, 1-(uran-3-yl)-4-methylpent-3-en-1-one, 1-(3-Furanyl)-4-methyl-3-penten-1-one, 9CI, Q27285265 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | CC=CCC=O)ccocc5))))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of Perilla frutescens (perilla). Egomaketone is found in fats and oils and herbs and spices. |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(furan-3-yl)-4-methylpent-3-en-1-one |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.7 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | MGIXHQSSTZKVOO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Synonyms | 1-(3-Furanyl)-4-methyl-3-penten-1-one, 1-(3-Furanyl)-4-methyl-3-penten-1-one, 9CI, 3-(4-Methyl-3-pentenoyl)furan, 3-Penten-1-one, 3-Penten-1-one, 1-(3-furanyl)-4-methyl-, Egomacetone, 1-(3-Furanyl)-4-methyl-3-penten-1-one, 9ci, egomaketone |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, coc |
| Compound Name | Egomaketone |
| Kingdom | Organic compounds |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3,5-7H,4H2,1-2H3 |
| Smiles | CC(=CCC(=O)C1=COC=C1)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aryl alkyl ketones |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729