3-Isobutylidenephthalide
PubChem CID: 6436620
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| Compound Synonyms | 3-Isobutylidenephthalide, (E)-3-(2-Methylpropylidene)-1(3H)-isobenzofuranone, EINECS 289-423-1, 1(3H)-Isobenzofuranone, 3-(2-methylpropylidene)-, (3E)-, 56014-69-8, 2-Methylpropylidenephthalide (E), 88542-70-5, (Z)-3-(Isobutylidene)phthalide, 1(3H)-Isobenzofuranone, 3-(2-methylpropylidene)-, (3Z)-, 3B5LZS9A3H, trans-3-Isobutylidene phthalide, 2-Methylpropylidenephthalide (Z), DTXSID10886190, CHEBI:172087, LYSNVWBBICAAMS-YRNVUSSQSA-N, 3-Isobutylidene phthalide, trans-, EINECS 259-945-4, (3E)-3-(2-methylpropylidene)-2-benzouran-1-one, (3E)-3-(2-Methylpropylidene)-1(3H)-isobenzofuranone, 3-(2-Methylpropylidene)-(3E)-1(3H)-Isobenzofuranone, 3-(2-Methylpropylidene)-1(3H)-isobenzofuranone, (E)-, (3E)-3-(2-methylpropylidene)-1,3-dihydro-2-benzofuran-1-one |
|---|---|
| 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 | CC1CC(C)C2CCCCC12 |
| Np Classifier Class | Phthalide derivatives |
| Deep Smiles | CC/C=C/OC=O)cc/5cccc6))))))))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Isocoumarans |
| Description | 3-(2-methylpropylidene)-1(3h)-isobenzofuranone is a member of the class of compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position. 3-(2-methylpropylidene)-1(3h)-isobenzofuranone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3-(2-methylpropylidene)-1(3h)-isobenzofuranone can be found in wild celery, which makes 3-(2-methylpropylidene)-1(3h)-isobenzofuranone a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | CC1OC(O)C2CCCCC12 |
| Classyfire Subclass | Isobenzofuranones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 265.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-3-(2-methylpropylidene)-2-benzofuran-1-one |
| Class | Isocoumarans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Isobenzofuranones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12O2 |
| Scaffold Graph Node Bond Level | C=C1OC(=O)c2ccccc21 |
| Inchi Key | LYSNVWBBICAAMS-YRNVUSSQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-Isobutylidenephthalide, (e)-3-Isobutylidenephthalide, 2-Methylpropylidenephthalide (e), 3-(2-Methylpropylidene)-(3E)-1(3H)-isobenzofuranone, 3-isobutylidene-phthalide |
| Esol Class | Soluble |
| Functional Groups | C/C=C1ccC(=O)O1 |
| Compound Name | 3-Isobutylidenephthalide |
| Kingdom | Organic compounds |
| Exact Mass | 188.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 188.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H12O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-8H,1-2H3/b11-7+ |
| Smiles | CC(C)/C=C/1\C2=CC=CC=C2C(=O)O1 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isobenzofuranones |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all