Methyl coumalate
PubChem CID: 80113
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| Compound Synonyms | Methyl coumalate, 6018-41-3, Methyl 2-oxo-2H-pyran-5-carboxylate, 5-(Carbomethoxy)-2-pyrone, Coumalic acid methyl ester, methyl 6-oxopyran-3-carboxylate, Coumalic acid, methyl ester, Methyl 2-pyrone-5-carboxylate, 2H-Pyran-5-carboxylic acid, 2-oxo-, methyl ester, UNII-1S7TMF0R8T, 1S7TMF0R8T, METHYL CUMALATE, Methyl 2-Oxopyran-5-carboxylate, EINECS 227-871-1, NSC 34627, NSC-34627, NSC 137387, NSC-137387, CUMALIC ACID METHYL ESTER, 2-oxo-2H-pyran-5-carboxylic acid methyl ester, DTXSID00208923, MFCD00010120, 5-(METHOXYCARBONYL)-2-PYRONE, COUMALIC ACID METHYL ESTER [MI], Glutaconic acid, 4-(hydroxymethylene)-, .delta.-lactone, methyl ester, 2H-Pyran-5-carboxylic acid, methyl ester, Methyl coumalate, 98%, TimTec1_001696, SCHEMBL751528, DTXCID50131414, HMS1538N02, BCP27481, NSC34627, Methyl2-oxo-2H-pyran-5-carboxylate, NSC137387, methyl 6-oxo-6H-pyran-3-carboxylate, AKOS005068340, CS-W008753, FO57256, PS-5739, NCGC00174159-01, 2-Pyrone-5-carboxylic Acid Methyl Ester, AC-27898, SY018974, 2-Oxopyran-5-carboxylic Acid Methyl Ester, 6-oxo-pyran-3-carboxylic acid methyl ester, C1734, NS00034306, EN300-60829, 6-Oxo-6H-pyran-3-carboxylic acid methyl ester, A15675, Methyl coumalate, Methyl 6-oxopyran-3-carboxylate, AE-508/40248460, Q27252830, Z955121426, 2H-Pyran-5-carboxylic acid, 2-oxo-, methyl ester (8CI), 2H-Pyran-5-carboxylic acid, 2-oxo-, methyl ester (8CI)(9CI), Glutaconic acid, 4-(hydroxymethylene)-, delta-lactone, methyl ester, Methyl 2-oxo-2H-pyran-5-carboxylate pound>>Coumalic acid methyl ester |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 249.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 6-oxopyran-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C7H6O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHWWWZQYHPFCBY-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -1.889 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.907 |
| Compound Name | Methyl coumalate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.027 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 154.12 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.6968134363636362 |
| Inchi | InChI=1S/C7H6O4/c1-10-7(9)5-2-3-6(8)11-4-5/h2-4H,1H3 |
| Smiles | COC(=O)C1=COC(=O)C=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euodia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euodia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euodia Ruticarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients