4-HYDROXY-4-METHYL-5-HEXENOIC ACID gamma LACTONE
PubChem CID: 102550
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| Compound Synonyms | 1073-11-6, 5-ethenyl-5-methyloxolan-2-one, Lavender lactone, 2(3H)-Furanone, 5-ethenyldihydro-5-methyl-, 5-Ethenyldihydro-5-methyl-2(3H)-furanone, 4-Methyl-5-hexen-4-olide, lilac lactone, lavander lactone, 4-Methyl-4-vinylbutyrolactone, 4-Methyl-4-vinyl-4-butanolide, 4-Methyl-4-vinyl-1,4-butanolide, 4-Hydroxy-4-methyl-5-hexenoic acid gamma lactone, Dihydro-5-methyl-5-vinyl-2(3H)-furanone, Dihydro-5-methyl-5-vinylfuran-2(3H)-one, S2GF56OA97, 2(3H)-Furanone, dihydro-5-methyl-5-vinyl-, .gamma.-Vinyl-.gamma.-valerolactone, EINECS 214-024-6, 2-Vinyl-2-methyltetrahydrofuran-5-one, FEMA NO. 4051, DTXSID40862523, .gamma.-Methyl-.gamma.-vinyl-.gamma.-butyrolactone, 5-Hexenoic acid, 4-hydroxy-4-methyl-, .gamma.-lactone, 5-methyl-5-vinyl-dihydro-furan-2-one, 5-Methyl-5-vinyldihydro-2(3H)-furanone, .GAMMA.-VINYL-GAMMA.-VALEROLACTONE, 4-HYDROXY-4-METHYL-5-HEXENOIC ACID .GAMMA. LACTONE, 5-methyl-5-vinyldihydrofuran-2(3h)-one, 4-HYDROXY-4-METHYL-5-HEXENOIC ACID .GAMMA. LACTONE [FHFI], UNII-S2GF56OA97, SCHEMBL919332, gamma-Vinyl-gamma-valerolactone, (+/-)-LILAC LACTONE, DTXCID80811272, CHEBI:195835, LILAC LACTONE, (+/-)-, BAA07311, gamma-methyl-gamma-vinylbutyrolactone, 5-Ethenyl-5-methyl-2(3H)-furanone, AKOS015908076, GAMMA-VINYL-GAMMA.-VALEROLACTONE, AS-81102, DB-280635, (3H)-Furanone, 5-ethenyldihydro-5-methyl-, 5-Methyl-5-vinyldihydro-2(3H)-furanone #, NS00041961, 5-METHYL-5-VINYLTETRAHYDRO-2-FURANONE, E77591, EN300-1296907, GAMMA-METHYL-GAMMA-VINYL-GAMMA-BUTYROLACTONE, 5-Hexenoic acid, 4-hydroxy-4-methyl-, gamma-lactone, Q27288496, laquo gammaRaquo -vinyl-laquo gammaRaquo -valerolactone |
|---|---|
| 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 | Lactones |
| Deep Smiles | CCCCC=O)O5))))C=C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Lactones |
| Description | 4-methyl-4-vinyl-gamma-butyrolactone is a member of the class of compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. 4-methyl-4-vinyl-gamma-butyrolactone is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 4-methyl-4-vinyl-gamma-butyrolactone has a fruity and minty taste. 4-methyl-4-vinyl-gamma-butyrolactone exists in all eukaryotes, ranging from yeast to humans. |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 151.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-ethenyl-5-methyloxolan-2-one |
| Class | Lactones |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Gamma butyrolactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H10O2 |
| Scaffold Graph Node Bond Level | O=C1CCCO1 |
| Inchi Key | QESPSAHXYXIGBG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 4-Hydroxy-4-methyl-5-hexenoate g lactone, 4-Hydroxy-4-methyl-5-hexenoate gamma lactone, 4-Hydroxy-4-methyl-5-hexenoate γ lactone, 4-Hydroxy-4-methyl-5-hexenoic acid g lactone, 4-Hydroxy-4-methyl-5-hexenoic acid γ lactone, 4-Methyl-4-vinyl-1,4-butanolide, 4-Methyl-4-vinylbutyrolactone, 4-Methyl-5-hexen-4-olide, 5-Ethenyl-5-methyl-2(3H)-furanone, 5-Ethenyl-5-methyloxolan-2-one, 5-Ethenyldihydro-5-methyl-2(3H)-furanone, 5-Methyl-5-vinyldihydro-2(3H)-furanone, Dihydro-5-methyl-5-vinyl-2(3H)-furanone, Dihydro-5-methyl-5-vinylfuran-2(3H)-one, Laquo gammaraquo -vinyl-laquo gammaraquo -valerolactone, Lavander lactone, Lavender lactone, lavander lactone, lavender lactone |
| Esol Class | Very soluble |
| Functional Groups | C=CC, COC(C)=O |
| Compound Name | 4-HYDROXY-4-METHYL-5-HEXENOIC ACID gamma LACTONE |
| Kingdom | Organic compounds |
| Exact Mass | 126.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 126.15 |
| 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/C7H10O2/c1-3-7(2)5-4-6(8)9-7/h3H,1,4-5H2,2H3 |
| Smiles | CC1(CCC(=O)O1)C=C |
| Np Classifier Biosynthetic Pathway | Fatty acids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Gamma butyrolactones |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3291 - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643970 - 4. Outgoing r'ship
FOUND_INto/from Satureja Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643720