Dihydro-5-(2-octenyl)-2(3H)-furanone
PubChem CID: 5853952
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| Compound Synonyms | 5-[(E)-oct-2-enyl]oxolan-2-one, Dihydro-5-(2-octenyl)-2(3H)-furanone, 15456-69-6, (Z)-6-dodecen-gamma-lactone,dihydro-5-(2-octenyl)-2(3H)-furanone,4-hydroxy-gamma-lactone-6-dodecenoicacid, (Z)-6-dodeceno-.gamma.-lactone, 6-Dodecen-4-olide, 6-dodeceno-.gamma.-lactone, 6-Dodecenyl-.gamma.-lactone, SCHEMBL2597399, CHEBI:172045, QFXOXDSHNXAFEY-VOTSOKGWSA-N, 5-(2-Octenyl)tetrahydrofuran-2-one, 6-Dodeceno-laquo gammaRaquo -lactone, 6-Dodecenyl-laquo gammaRaquo -lactone, 2(3H)-Furanone, dihydro-5-(2-octenyl), 5-[(2E)-oct-2-en-1-yl]oxolan-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | CCCCC/C=C/CCCCC=O)O5 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Lactones |
| Description | Isolated from butterfat. Flavouring ingredient. Dihydro-5-(2-octenyl)-2(3H)-furanone is found in milk and milk products. |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 196.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(E)-oct-2-enyl]oxolan-2-one |
| Class | Lactones |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Gamma butyrolactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O2 |
| Scaffold Graph Node Bond Level | O=C1CCCO1 |
| Inchi Key | QFXOXDSHNXAFEY-VOTSOKGWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 5-(2-Octenyl)tetrahydrofuran-2-one, 6-Dodecen-4-olide, 6-dodeceno-«, gamma», -lactone, 6-Dodeceno-laquo gammaraquo -lactone, 6-Dodecenyl-«, gamma», -lactone, 6-Dodecenyl-laquo gammaraquo -lactone, 6-dodeceno-laquo gammaraquo -Lactone, (e)-6-dodeceno-gamma-lactone, (z)-6-dodeceno-gamma-lactone |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, COC(C)=O |
| Compound Name | Dihydro-5-(2-octenyl)-2(3H)-furanone |
| Kingdom | Organic compounds |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h6-7,11H,2-5,8-10H2,1H3/b7-6+ |
| Smiles | CCCCC/C=C/CC1CCC(=O)O1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Gamma butyrolactones |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279