3-(3-Methylbutylidene)-1(3H)-isobenzofuranone
PubChem CID: 10878223
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| Compound Synonyms | 3-(3-Methylbutylidene)-1(3H)-isobenzofuranone, 3-Isovalidenephthalide, CHEMBL248603, SCHEMBL15470520, CHEBI:197139, (3Z)-3-(3-methylbutylidene)-2-benzouran-1-one, (3Z)-3-(3-methylbutylidene)-1,3-dihydro-2-benzofuran-1-one |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Description | Minor odorous constituent of celery (Apium graveolens). 3-(3-Methylbutylidene)-1(3H)-isobenzofuranone is found in wild celery and green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 278.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z)-3-(3-methylbutylidene)-2-benzofuran-1-one |
| Nih Violation | False |
| Class | Isocoumarans |
| Xlogp | 3.4 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | False |
| Subclass | Isobenzofuranones |
| Molecular Formula | C13H14O2 |
| Inchi Key | LLCYNDRFWDIIQS-WQLSENKSSA-N |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3-Isovalidenephthalide |
| Compound Name | 3-(3-Methylbutylidene)-1(3H)-isobenzofuranone |
| Kingdom | Organic compounds |
| Exact Mass | 202.099 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 202.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 202.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C13H14O2/c1-9(2)7-8-12-10-5-3-4-6-11(10)13(14)15-12/h3-6,8-9H,7H2,1-2H3/b12-8- |
| Smiles | CC(C)C/C=C\1/C2=CC=CC=C2C(=O)O1 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Isobenzofuranones |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all