methyl (2R)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylate
PubChem CID: 162858984
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (2R)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Is Pains | False |
| Molecular Formula | C13H14O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AMYPKJBHUVIYPY-GFCCVEGCSA-N |
| Fcsp3 | 0.3076923076923077 |
| Rotatable Bond Count | 3.0 |
| Compound Name | methyl (2R)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 218.094 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 218.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 218.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2130623999999997 |
| Inchi | InChI=1S/C13H14O3/c1-8(2)12-7-10-6-9(13(14)15-3)4-5-11(10)16-12/h4-6,12H,1,7H2,2-3H3/t12-/m1/s1 |
| Smiles | CC(=C)[C@H]1CC2=C(O1)C=CC(=C2)C(=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Algida (Plant) Rel Props:Source_db:cmaup_ingredients