2,2-Dimethylcyclopentane-1,3-dicarboxylic acid
PubChem CID: 5315650
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| Compound Synonyms | SCHEMBL25117220 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2-dimethylcyclopentane-1,3-dicarboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C9H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UXWJRSXVTCIERS-UHFFFAOYSA-N |
| Fcsp3 | 0.7777777777777778 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 2,2-Dimethylcyclopentane-1,3-dicarboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 186.089 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 186.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 186.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4735833999999999 |
| Inchi | InChI=1S/C9H14O4/c1-9(2)5(7(10)11)3-4-6(9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13) |
| Smiles | CC1(C(CCC1C(=O)O)C(=O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients