3-Isovalidene-3alpha,4-dihydrophthalide
PubChem CID: 68469266
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| Compound Synonyms | 3-Isovalidene-3alpha,4-dihydrophthalide, CHEBI:168054, 3-Isovalidene-3a,4-dihydrophthalide, (3Z)-3-(3-methylbutylidene)-3a,4-dihydro-2-benzouran-1-one |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | XUAVGKDSFAWBLN-WQLSENKSSA-N |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3-Isovalidene-3a,4-dihydrophthalide, 3-Isovalidene-3α,4-dihydrophthalide |
| Heavy Atom Count | 15.0 |
| Compound Name | 3-Isovalidene-3alpha,4-dihydrophthalide |
| Kingdom | Organic compounds |
| Description | Odorous constituent of celery stem and leaf (Apium graveolens). 3-Isovalidene-3alpha,4-dihydrophthalide is found in wild celery and green vegetables. |
| Exact Mass | 204.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.115 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 359.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 204.26 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z)-3-(3-methylbutylidene)-3a,4-dihydro-2-benzofuran-1-one |
| Total Atom Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Total Bond Stereocenter Count | 1.0 |
| Class | Isobenzofurans |
| Inchi | InChI=1S/C13H16O2/c1-9(2)7-8-12-10-5-3-4-6-11(10)13(14)15-12/h3-4,6,8-10H,5,7H2,1-2H3/b12-8- |
| Smiles | CC(C)C/C=C\1/C2CC=CC=C2C(=O)O1 |
| Xlogp | 3.2 |
| Superclass | Organoheterocyclic compounds |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Isobenzofurans |
| Molecular Formula | C13H16O2 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all