2-t-Butyl-5-methyl-[1,3]dioxolane-4-carboxylic acid
PubChem CID: 582907
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| Compound Synonyms | 2-t-Butyl-5-methyl-[1,3]dioxolane-4-carboxylic acid, RHLFXMKUIJIHOY-UHFFFAOYSA-N, 2-tert-Butyl-5-methyl-1,3-dioxolane-4-carboxylic acid # |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 206.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-tert-butyl-5-methyl-1,3-dioxolane-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C9H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RHLFXMKUIJIHOY-UHFFFAOYSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.36 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.174 |
| Compound Name | 2-t-Butyl-5-methyl-[1,3]dioxolane-4-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 188.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 188.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9207825999999995 |
| Inchi | InChI=1S/C9H16O4/c1-5-6(7(10)11)13-8(12-5)9(2,3)4/h5-6,8H,1-4H3,(H,10,11) |
| Smiles | CC1C(OC(O1)C(C)(C)C)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients