3(2H)-Furanone, 5-methyl-2-octyl-
PubChem CID: 529383
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cepanone, 3(2H)-Furanone, 5-methyl-2-octyl-, 5-Methyl-2-octyl-3(2H)-furanone, 2H-Furan-3-one, 5-methyl-2-octyl, 2,3-Dihydro-5-methyl-2-n-octylfuran-3-one, 2,3-Dihydro-2-n-octyl-5-methyl-furan-3-one, 57877-72-2, 5-methyl-2-octyluran-3-one, SCHEMBL18548753, DTXSID00336154, CHEBI:174067, ZLLDSWALGJWTSW-UHFFFAOYSA-N, 5-Methyl-2-octyl-3(2H)-furanone #, 2,3-dihydro-2-octyl-5-methylfuran-3-one, 5-methyl-2-octyl-2,3-dihydrofuran-3-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 | 4-pyrone derivatives |
| Deep Smiles | CCCCCCCCCOC=CC5=O)))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Dihydrofurans |
| Description | Constituent of Allium cepa (shallot) flavour and other Allium subspecies Cepanone is found in garden onion and onion-family vegetables. |
| Scaffold Graph Node Level | OC1CCOC1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 231.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methyl-2-octylfuran-3-one |
| Class | Dihydrofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.4 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Furanones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H22O2 |
| Scaffold Graph Node Bond Level | O=C1C=COC1 |
| Inchi Key | ZLLDSWALGJWTSW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 2,3-Dihydro-2-n-octyl-5-methyl-furan-3-one, 2,3-Dihydro-5-methyl-2-n-octylfuran-3-one, 2H-Furan-3-one, 5-methyl-2-octyl, 3(2H)-Furanone, 5-methyl-2-octyl-, 5-Methyl-2-octyl-3(2H)-furanone, Cepanone, 2,3-dihydro-2-N-Octyl-5-methyl-furan-3-one, 2,3-dihydro-5-Methyl-2-N-octylfuran-3-one, 2,3-dihydro-2n-octyl-5-methylfuran-3-one, 5-methyl-2-octyl-3(2h)-furanone, cepanone |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)CO1 |
| Compound Name | 3(2H)-Furanone, 5-methyl-2-octyl- |
| Kingdom | Organic compounds |
| Exact Mass | 210.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 210.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-13-12(14)10-11(2)15-13/h10,13H,3-9H2,1-2H3 |
| Smiles | CCCCCCCCC1C(=O)C=C(O1)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Furanones |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Reference:https://doi.org/10.1021/jf9907034 - 3. Outgoing r'ship
FOUND_INto/from Allium Tuberosum (Plant) Rel Props:Reference:https://doi.org/10.1021/jf9907034