2,4-Dimethyladipic acid
PubChem CID: 549851
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| Compound Synonyms | 2,4-dimethyladipic acid, 2,4-Dimethylhexanedioic acid, SCHEMBL1260792, CHEBI:89933, OEEUPULXQBRPEO-UHFFFAOYSA-N, AKOS006310530, Q27162116 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 176.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-dimethylhexanedioic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C8H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OEEUPULXQBRPEO-UHFFFAOYSA-N |
| Fcsp3 | 0.75 |
| Logs | -0.572 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.91 |
| Compound Name | 2,4-Dimethyladipic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 174.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 174.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1822151999999997 |
| Inchi | InChI=1S/C8H14O4/c1-5(4-7(9)10)3-6(2)8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12) |
| Smiles | CC(CC(C)C(=O)O)CC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Typha Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Typha Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients