2-(2-Furanyl)-3-methyl-2-butenal
PubChem CID: 555644
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| Compound Synonyms | 2-(2-Furanyl)-3-methyl-2-butenal, 2-(2-Furyl)-3-methyl-2-butenal, 2-(furan-2-yl)-3-methylbut-2-enal, 31681-28-4, 2-Furanacetaldehyde, .alpha.-isopropylidene-, DTXSID40339361, CHEBI:179655, JWRBBXQUYVJOLN-UHFFFAOYSA-N, a-Isopropylidene-2-furanacetaldehyde, 2-(uran-2-yl)-3-methylbut-2-enal, 2-(2-Furyl)-3-methyl-2-butenal #, a-(1-Methylethylidene)-2-furanacetaldehyde, 9CI |
|---|---|
| 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 | Acyclic monoterpenoids |
| Deep Smiles | O=CC=CC)C))cccco5 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | Constituent of the oil of Papaver somniferum (opium poppy) |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 178.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(furan-2-yl)-3-methylbut-2-enal |
| Prediction Hob | 0.0 |
| Class | Heteroaromatic compounds |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.9 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O2 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWRBBXQUYVJOLN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.291 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.226 |
| Synonyms | a-(1-Methylethylidene)-2-furanacetaldehyde, 9CI, a-Isopropylidene-2-furanacetaldehyde, a-(1-Methylethylidene)-2-furanacetaldehyde, 9ci, 2-(2-furanyl)-3-methyl-2-butenal |
| Substituent Name | Heteroaromatic compound, Furan, Enal, Alpha,beta-unsaturated aldehyde, Oxacycle, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aldehyde, Aromatic heteromonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC(C=O)=C(C)C, coc |
| Compound Name | 2-(2-Furanyl)-3-methyl-2-butenal |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.1787610363636363 |
| Inchi | InChI=1S/C9H10O2/c1-7(2)8(6-10)9-4-3-5-11-9/h3-6H,1-2H3 |
| Smiles | CC(=C(C=O)C1=CC=CO1)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Heteroaromatic compounds |
| Np Classifier Superclass | Monoterpenoids |
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