3-Methyl-gamma-decalactone
PubChem CID: 106756
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| Compound Synonyms | 5-Hexyl-4-methyldihydrofuran-2(3H)-one, 67663-01-8, 5-hexyl-4-methyloxolan-2-one, 5-Hexyldihydro-4-methylfuran-2(3H)-one, 3-methyl-gamma-decalactone, 2(3H)-Furanone, 5-hexyldihydro-4-methyl-, EINECS 266-847-5, CM8O68ZILA, 5-Hexyldihydro-4-methyl-2(3H)-furanone, DTXSID90867301, cis-4-Hydroxy-3-methyldecanoic acid lactone, UNII-CM8O68ZILA, (+/-)-3-methyl-gamma-decalactone, trans-4-Hydroxy-3-methyldecanoic acid lactone, 3-methyl-4-decanolide, APRIFLOREN(R), SCHEMBL1773872, FEMA NO. 3999, DTXCID00815494, CHEBI:171842, XNRLAEXLQFIKEY-UHFFFAOYSA-N, MFCD23701531, 3-METHYL-.GAMMA.-DECALACTONE, 5-Hexyl-4-methyldihydro-2(3H)-furanone, NS00055861, (+/-)-3-METHYL-.GAMMA.-DECALACTONE, 5-Hexyldihydro-4-methyl-(4R-cis)-2(3H)-Furanone, (+/-)-3-METHYL-.GAMMA.-DECALACTONE [FHFI], 5-Hexyldihydro-4-methyl-trans-(.+-.)-2(3H)-Furanone |
|---|---|
| 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 | Paraconic acids and derivatives |
| Deep Smiles | CCCCCCCOC=O)CC5C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Lactones |
| Description | Isolated from orange juice. 5-Hexyldihydro-4-methyl-2(3H)-furanone is found in citrus. |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 165.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hexyl-4-methyloxolan-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 | C11H20O2 |
| Scaffold Graph Node Bond Level | O=C1CCCO1 |
| Inchi Key | XNRLAEXLQFIKEY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2(3H)-Furanone, 5-hexyldihydro-4-methyl-, 2(3H)-Furanone, 5-hexyldihydro-4-methyl-, (4R-cis)-, 2(3H)-Furanone, 5-hexyldihydro-4-methyl-, trans-(.+-.)-, 3-Methyl-4-decanolide, 5-Hexyl-4-methyldihydro-2(3H)-furanone, 5-Hexyldihydro-4-methyl-(4R-cis)-2(3H)-furanone, 5-Hexyldihydro-4-methyl-trans-(.+-.)-2(3H)-furanone, 5-Hexyldihydro-4-methylfuran-2(3H)-one, Cis-4-hydroxy-3-methyldecanoic Acid Lactone, trans-4-Hydroxy-3-methyldecanoic acid lactone, 5-hexyldihydro-4-Methyl-(4R-cis)-2(3H)-furanone, 5-hexyldihydro-4-Methyl-trans-(.+-.)-2(3H)-furanone, 5-hexyldihydro-4-Methylfuran-2(3H)-one, cis-4-Hydroxy-3-methyldecanoic acid lactone, 3-methyl-4-decanolide |
| Substituent Name | Gamma butyrolactone, Oxolane, Carboxylic acid ester, Oxacycle, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic heteromonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 3-Methyl-gamma-decalactone |
| Kingdom | Organic compounds |
| Exact Mass | 184.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 184.27 |
| 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/C11H20O2/c1-3-4-5-6-7-10-9(2)8-11(12)13-10/h9-10H,3-8H2,1-2H3 |
| Smiles | CCCCCCC1C(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 Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025