2-Isopropenyl-2,3-dihydrobenzofuran-5-carboxylic acid
PubChem CID: 5317368
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| Compound Synonyms | 2-isopropenyl-2,3-dihydrobenzofuran-5-carboxylic acid, 5-Benzofurancarboxylic acid, 2,3-dihydro-2-(1-methylethenyl)- |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 285.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C12H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDOQMNZGRZWFOX-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.39 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.893 |
| Compound Name | 2-Isopropenyl-2,3-dihydrobenzofuran-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 204.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0089949999999996 |
| Inchi | InChI=1S/C12H12O3/c1-7(2)11-6-9-5-8(12(13)14)3-4-10(9)15-11/h3-5,11H,1,6H2,2H3,(H,13,14) |
| Smiles | CC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Algida (Plant) Rel Props:Source_db:cmaup_ingredients