4-(5-Methylfuran-2-yl)but-3-en-2-one
PubChem CID: 6075631
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| Compound Synonyms | 4-(5-methylfuran-2-yl)but-3-en-2-one, MLS000689338, SMR000311137, (E)-4-(5-Methyl-2-furanyl)-3-butene-2-one, 23120-57-2, Opera_ID_1332, (3E)-4-(5-methyl-2-furyl)but-3-en-2-one, (E)-4-(5-methylfuran-2-yl)but-3-en-2-one, 66434-99-9, SCHEMBL183203, CHEMBL1496532, SCHEMBL14793134, FKNBELIGEMXLJS-HWKANZROSA-N, HMS2718O16, AKOS001585460, 1-(5-methyl-2-furanyl)-1-buten-3-one, EN300-1865895, SR-01000580440, SR-01000580440-1, (3E)-4-(5-METHYLFURAN-2-YL)BUT-3-EN-2-ONE, F0918-7075 |
|---|---|
| Ghose Rule | False |
| 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 | Furans |
| Deep Smiles | CC=O)/C=C/cccco5)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Heteroaromatic compounds |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 172.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-(5-methylfuran-2-yl)but-3-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O2 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | FKNBELIGEMXLJS-HWKANZROSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 4-(5-methyl-2-furyl)-3-buten-2-one |
| Esol Class | Very soluble |
| Functional Groups | c/C=C/C(C)=O, coc |
| Compound Name | 4-(5-Methylfuran-2-yl)but-3-en-2-one |
| Exact Mass | 150.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 150.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H10O2/c1-7(10)3-5-9-6-4-8(2)11-9/h3-6H,1-2H3/b5-3+ |
| Smiles | CC1=CC=C(O1)/C=C/C(=O)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Reference:ISBN:9788172361792