Dihydrobovolide, (+/-)-
PubChem CID: 13192443
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| Compound Synonyms | Dihydrobovolide, 2,3-Dimethyl-2-nonen-4-olide, 3,4-Dimethyl-5-pentylfuran-2(5H)-one, 2J5OYJ9XUV, Dihydrobovolide, (+/-)-, 10547-84-9, UNII-2J5OYJ9XUV, 2(5H)-Furanone, 3,4-dimethyl-5-pentyl-, 2,3-Dimethylnon-2-eno-1,4-lactone, 3,4-DIMETHYL-5-PENTYL-2(5H)-FURANONE, 4-hydroxy-2,3-dimethyl-2-nonen-4-olide, DTXSID00526114, 2,3-Dimethyl-4-hydroxy-2-nonenoic acid lactone, 2-Nonenoic acid, 4-hydroxy-2,3-dimethyl-, gamma-lactone, 2-NONENOIC ACID, 4-HYDROXY-2,3-DIMETHYL-, .GAMMA.-LACTONE, SCHEMBL3104384, DTXCID10476919 |
|---|---|
| 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 |
| Deep Smiles | CCCCCCOC=O)C=C5C))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 228.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dimethyl-2-pentyl-2H-furan-5-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCO1 |
| Inchi Key | LRKURLXWGJNWOJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3,4-dimethyl-5-pentyl-(5h)-furan-2-one, 3,4-dimethyl-5-pentyl-2(5h)-furanone, 3,4-dimethyl-5-pentyl-5h-furan-2-one, 3,4-dimetil-5-pentil-5h-furan-2-one |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C(=O)OC1 |
| Compound Name | Dihydrobovolide, (+/-)- |
| Exact Mass | 182.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 182.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H18O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h10H,4-7H2,1-3H3 |
| Smiles | CCCCCC1C(=C(C(=O)O1)C)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
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FOUND_INto/from Arnica Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 5. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020 - 6. Outgoing r'ship
FOUND_INto/from Ribes Rubrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1547226 - 7. Outgoing r'ship
FOUND_INto/from Trifolium Repens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700417