3,4-Bis(methoxycarbonyl)benzoic acid
PubChem CID: 610016
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| Compound Synonyms | 3,4-Bis(methoxycarbonyl)benzoic acid, 54699-35-3, CHEBI:87385, benzene-1,2,4-tricarboxylic acid-1,2-dimethyl ester, 1,2,4-benzenetricarboxylic acid 1,2-dimethyl ester, SCHEMBL820141, 3,4-dicarbomethoxybenzoic acid, 1,2,4-Benzenetricarboxylic acid, 1,2-dimethyl ester, KUQGJFOIULVBKJ-UHFFFAOYSA-N, DTXSID201334250, 3,4-bis(methoxycarbonyl)-benzoic acid, 3,4-Bis(methoxycarbonyl)benzoic acid #, Q27159579 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 324.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-bis(methoxycarbonyl)benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C11H10O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUQGJFOIULVBKJ-UHFFFAOYSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -2.682 |
| Rotatable Bond Count | 5.0 |
| Logd | 8.319 |
| Compound Name | 3,4-Bis(methoxycarbonyl)benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 238.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.959885470588235 |
| Inchi | InChI=1S/C11H10O6/c1-16-10(14)7-4-3-6(9(12)13)5-8(7)11(15)17-2/h3-5H,1-2H3,(H,12,13) |
| Smiles | COC(=O)C1=C(C=C(C=C1)C(=O)O)C(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cnidium Monieri (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Torilis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients