Bovolide
PubChem CID: 6433214
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| Compound Synonyms | Bovolide, (5E)-3,4-dimethyl-5-pentylidenefuran-2-one, 2(5H)-FURANONE, 3,4-DIMETHYL-5-PENTYLIDENE-, 3,4-Dimethyl-5-pentylidene-2(5H)-furanone, BRN 1343514, 774-64-1, 5-17-09-00510 (Beilstein Handbook Reference), (5E)-3,4-dimethyl-5-pentylidene-2,5-dihydrofuran-2-one, Bovolid, DTXSID901009987, Bovolide, cis-, BE7XYJ6KNN, SCHEMBL3106889, DTXCID20909147, CHEBI:195867, DTXSID601336115, 3,4-Dimethyl-5-pentylidene-2(5H)furanone, (5E)-3,4-dimethyl-5-pentylideneuran-2-one, (5E)-3,4-Dimethyl-5-pentylidene-2(5H)-furanone, (5Z)-3,4-Dimethyl-5-pentylidene-2(5H)-furanone, 2(5H)-Furanone,3,4-dimethyl-5-pentylidene-,(5Z)- |
|---|---|
| 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 | CC1CCC(C)C1 |
| Np Classifier Class | Furans |
| Deep Smiles | CCCC/C=C/OC=O)C=C/5C))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Dihydrofurans |
| Description | Constituent of peppermint oil. Bovolide is found in peppermint and herbs and spices. |
| Scaffold Graph Node Level | CC1CCC(O)O1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 272.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5E)-3,4-dimethyl-5-pentylidenefuran-2-one |
| Prediction Hob | 1.0 |
| Class | Dihydrofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Furanones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16O2 |
| Scaffold Graph Node Bond Level | C=C1C=CC(=O)O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MTQPZHNZYWAXEH-JXMROGBWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5454545454545454 |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2(5H)-Furanone, 3,4-dimethyl-5-pentylidene-, 3,4-dimethyl-5-pentylidene-2(5H)-furanone, Bovolide, 3,4-Dimethyl-5-pentylidene-2(5H)-furanone, 3,4-dimethy1-5-pentylidene-2(5h)-furanone, 3,4-dimethyl-5-pentylidene-2(5h)-furanone, bovolide (2) |
| Esol Class | Soluble |
| Functional Groups | C/C=C1/OC(=O)C(C)=C1C |
| Compound Name | Bovolide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 180.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 180.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.5802313999999997 |
| Inchi | InChI=1S/C11H16O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h7H,4-6H2,1-3H3/b10-7+ |
| Smiles | CCCC/C=C/1\C(=C(C(=O)O1)C)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Butenolides |
| Np Classifier Superclass | Cyclic polyketides |
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