Methyl 2,2-dimethylchromene-6-carboxylate
PubChem CID: 5316881
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| Compound Synonyms | methyl 2,2-dimethylchromene-6-carboxylate, 34818-57-0, CHEMBL489132, SCHEMBL11398330, DTXSID60415712, 2H-1-Benzopyran-6-carboxylic acid, 2,2-dimethyl-, methyl ester, 2,2-dimethyl-6-methoxycarbonyl-2h-benzopyran, doi:10.14272/BVQOOKUOYKXECX-UHFFFAOYSA-N.1 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2,2-dimethylchromene-6-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C13H14O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BVQOOKUOYKXECX-UHFFFAOYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -4.413 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.972 |
| Compound Name | Methyl 2,2-dimethylchromene-6-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 218.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 218.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0396623999999997 |
| Inchi | InChI=1S/C13H14O3/c1-13(2)7-6-9-8-10(12(14)15-3)4-5-11(9)16-13/h4-8H,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2)C(=O)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Polygama (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gentiana Algida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all