Whiskey lactone
PubChem CID: 62900
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| Compound Synonyms | Whiskey lactone, 39212-23-2, 5-butyl-4-methyloxolan-2-one, Methyloctalactone, Quercuslactone a, methyl octalactone, Oaklactone, 2(3H)-Furanone, 5-butyldihydro-4-methyl-, 3-Methyl-4-octanolide, 5-Butyl-4-methyldihydro-2(3H)-furanone, 5-Butyldihydro-4-methyl-2(3H)-furanone, 5-Butyldihydro-4-methylfuran-2(3H)-one, DTXSID90865948, trans-Whiskeylactone, 5-Butyl-4-methyldihydrofuran-2(3H)-one, t-Whiskylactone, (E)-Whiskylactone, UNII-HKX8Y5BUAO, beta-Methyl-gamma-octalactone, FEMA No. 3803, EINECS 254-357-4, MFCD00209540, Trans-quercus lactone, 4-Hydroxy-3-methyloctanoic acid lactone, HKX8Y5BUAO, 5-Butyl-4-methyl-dihydro-2(3H)-furanone, Whiskey lactone, >=98%, SCHEMBL114791, beta-Methyl-gamma-octanolactone, Whiskey lactone, >=98%, FG, DTXCID70213246, CHEBI:171753, 3-METHYL-GAMMA-OCTALACTONE, .beta.-Methyl-.gamma.-octalactone, PBA63867, AKOS015915484, FW34238, AS-15195, DB-049390, CS-0207158, M2516, NS00012943, 2(3H)-Furanone, dihydro, 5-butyl-4-methyl, D91607, , A-Methyl-, A-octanolactone (mixture of isomers) |
|---|---|
| Ghose Rule | False |
| 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 | Paraconic acids and derivatives |
| Deep Smiles | CCCC=O)OC5CCCC |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Lactones |
| Description | Present in aged spirits. Quercuslactone b is found in alcoholic beverages. |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 142.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-butyl-4-methyloxolan-2-one |
| Class | Lactones |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Gamma butyrolactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O2 |
| Scaffold Graph Node Bond Level | O=C1CCCO1 |
| Inchi Key | WNVCMFHPRIBNCW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (z)-whiskey lactone, (z)-whiskylactone, cis-3-Methyl-4-octanolide (Whisky-lactone), Cis-whiskylactone, Quercuslactone b, 2(3H)-Furanone, 5-butyldihydro-4-methyl-, 2(3H)-Furanone, dihydro, 5-butyl-4-methyl, 3-Methyl-4-butyl-gamma-butyrolactone, 3-Methyl-4-octanolide, 4-Hydroxy-3-methyloctanoic acid lactone, 5-Butyl-4-methyl-dihydro-2(3H)-furanone, 5-Butyl-4-methyldihydro-2(3H)-furanone, 5-Butyldihydro-4-methylfuran-2(3H)-one, beta-Methyl-gamma-octalactone, cis-3-Methyl-4-octanolide, FEMA 3803, Oaklactone, Quercuslactone, Whiskey lactone, Whisky lactone, (e)-whiskylactone, Quercuslactone a, T-whiskylactone, Trans-whiskeylactone, (e)-Whiskylactone, T-Whiskylactone, trans-Whiskeylactone, 3-Methyl-4-butyl-g-butyrolactone, 3-Methyl-4-butyl-γ-butyrolactone, beta-methyl-gamma-octalactone |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Whiskey lactone |
| Kingdom | Organic compounds |
| Exact Mass | 156.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 156.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3 |
| Smiles | CCCCC1C(CC(=O)O1)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Gamma butyrolactones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Quercus Robur (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/14664527