3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone
PubChem CID: 131751246
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| Compound Synonyms | 3-Isobutylidene-3a,4-dihydrophthalide, 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone, 3-(2-Methylpropylidene)-3a,4-dihydro-1(3H)-isobenzofuranone, 6-(1-Hydroxy-3-methyl-1-butenyl)-1,3-cyclohexadiene-1-carboxylic acid g-lactone, CHEBI:197266, 66983-88-8, (3E)-3-(2-methylpropylidene)-3a,4-dihydro-2-benzouran-1-one, 3-(2-Methylpropylidene)-3I+-,4-dihydro-1(3H)-isobenzofuranone |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Description | Odorous constituent of celery. 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone is found in wild celery and green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-3-(2-methylpropylidene)-3a,4-dihydro-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Class | Isobenzofurans |
| Xlogp | 2.8 |
| Superclass | Organoheterocyclic compounds |
| Molecular Formula | C12H14O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IVZVUDRUEPCTTL-YRNVUSSQSA-N |
| Fcsp3 | 0.4166666666666667 |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-(2-Methylpropylidene)-3a,4-dihydro-1(3H)-isobenzofuranone, 3-Isobutylidene-3a,4-dihydrophthalide, 6-(1-Hydroxy-3-methyl-1-butenyl)-1,3-cyclohexadiene-1-carboxylic acid g-lactone, 3-(2-Methylpropylidene)-3α,4-dihydro-1(3H)-isobenzofuranone |
| Compound Name | 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 190.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 190.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -2.6986004 |
| Inchi | InChI=1S/C12H14O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-4,6-9H,5H2,1-2H3/b11-7+ |
| Smiles | CC(C)/C=C/1\C2CC=CC=C2C(=O)O1 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Isobenzofurans |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all