(Z)-3-Pentylidene-4,5-dihydroisobenzofuran-1(3H)-one
PubChem CID: 91719442
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| Compound Synonyms | Validene 4,5-dihydrophthalide, HMAYXYFQOZZPEZ-XFXZXTDPSA-N, cis-3-Valerylidene-3,4-dihydrophthalide, (Z)-3-Pentylidene-4,5-dihydroisobenzofuran-1(3H)-one, 1(3H)-Isobenzofuranone, 4,5-dihydro-3-pentylidene-, (Z)- |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Description | Validene 4,5-dihydrophthalide is a member of the class of compounds known as isobenzofurans. Isobenzofurans are organic aromatic compounds containing an isobenzofuran moiety. Validene 4,5-dihydrophthalide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Validene 4,5-dihydrophthalide can be found in lovage, which makes validene 4,5-dihydrophthalide a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 359.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z)-3-pentylidene-4,5-dihydro-2-benzofuran-1-one |
| Nih Violation | False |
| Class | Isobenzofurans |
| Xlogp | 3.2 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | False |
| Molecular Formula | C13H16O2 |
| Inchi Key | HMAYXYFQOZZPEZ-XFXZXTDPSA-N |
| Rotatable Bond Count | 3.0 |
| Compound Name | (Z)-3-Pentylidene-4,5-dihydroisobenzofuran-1(3H)-one |
| Kingdom | Organic compounds |
| Exact Mass | 204.115 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 204.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 204.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C13H16O2/c1-2-3-4-9-12-10-7-5-6-8-11(10)13(14)15-12/h6,8-9H,2-5,7H2,1H3/b12-9- |
| Smiles | CCCC/C=C\1/C2=C(C=CCC2)C(=O)O1 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Isobenzofurans |
- 1. Outgoing r'ship
FOUND_INto/from Levisticum Officinale (Plant) Rel Props:Source_db:fooddb_chem_all