Dimethyl 1,2,2-trimethyl-1,3-cyclopentanedicarboxylate
PubChem CID: 348846
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| Compound Synonyms | Dimethyl camphorate, 7282-27-1, dimethyl 1,2,2-trimethylcyclopentane-1,3-dicarboxylate, 15797-21-4, 1,2,2-trimethyl-cyclopentane-1,3-dicarboxylic acid dimethyl ester, Camphoric acid, dimethyl ester, Dimethyl camphorate #, Dimethyl ester of camphoric acid, DTXSID00325043, CHEBI:229104, JTQKJWYDOXYYBH-UHFFFAOYSA-N, 1,3-Cyclopentanedicarboxylic acid, 1,2,2-trimethyl-, dimethyl ester, MFCD00087534, NSC408336, AKOS000267969, AKOS016038829, NSC-408336, dimethyl1,2,2-trimethylcyclopentane-1,3-dicarboxylate, Dimethyl 1,2,2-trimethyl-1,3-cyclopentanedicarboxylate, 654-001-1 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 308.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dimethyl 1,2,2-trimethylcyclopentane-1,3-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C12H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JTQKJWYDOXYYBH-UHFFFAOYSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -2.638 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.463 |
| Compound Name | Dimethyl 1,2,2-trimethyl-1,3-cyclopentanedicarboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 228.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 228.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2387856 |
| Inchi | InChI=1S/C12H20O4/c1-11(2)8(9(13)15-4)6-7-12(11,3)10(14)16-5/h8H,6-7H2,1-5H3 |
| Smiles | CC1(C(CCC1(C)C(=O)OC)C(=O)OC)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients