2,4,5,6-Tetramethylbenzene-1,3-dicarboxylic acid
PubChem CID: 54077888
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| Compound Synonyms | SCHEMBL1234975 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 271.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,5,6-tetramethylbenzene-1,3-dicarboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C12H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MKZOWDOHBBISIF-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.619 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.465 |
| Compound Name | 2,4,5,6-Tetramethylbenzene-1,3-dicarboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 222.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.894288 |
| Inchi | InChI=1S/C12H14O4/c1-5-6(2)9(11(13)14)8(4)10(7(5)3)12(15)16/h1-4H3,(H,13,14)(H,15,16) |
| Smiles | CC1=C(C(=C(C(=C1C)C(=O)O)C)C(=O)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients