3-Butyl-5-methyldihydro-2(3H)-furanone
PubChem CID: 29718
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| Compound Synonyms | 19639-02-2, 3-Butyl-5-methyldihydro-2(3H)-furanone, BRN 1563052, 3-butyl-5-methyloxolan-2-one, butyl-4-pentanolide, 2(3H)-FURANONE, DIHYDRO-3-BUTYL-5-METHYL-, 5-17-09-00085 (Beilstein Handbook Reference), SCHEMBL16976466, DTXSID20941406 |
|---|---|
| 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 |
| Deep Smiles | CCCCCCCOC5=O)))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 142.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-butyl-5-methyloxolan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O2 |
| Scaffold Graph Node Bond Level | O=C1CCCO1 |
| Inchi Key | SLHHEERUKABFQC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | dihydro-3-methyl-5-butyl-2(3h)-furanone |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 3-Butyl-5-methyldihydro-2(3H)-furanone |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H16O2/c1-3-4-5-8-6-7(2)11-9(8)10/h7-8H,3-6H2,1-2H3 |
| Smiles | CCCCC1CC(OC1=O)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699844