4,5-Dimethyl-1,3-dioxolan-2-one
PubChem CID: 536113
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| Compound Synonyms | 4,5-Dimethyl-1,3-dioxolan-2-one, 4437-70-1, Carbonic acid 2,3-butanediyl, 2,3-butylene carbonate, trans-4,5-dimethyl-1,3-dioxolan-2-one, 65941-76-6, Carbonic acid, cyclic 1,2-dimethylethylene ester, MFCD00060135, 1,3-Dioxolan-2-one, 4,5-dimethyl-, SCHEMBL137875, 1,2-Dimethylethylene carbonate, 2,3-Butanediol cyclic carbonate, 4,5-Dimethyl-1,3-dioxolan-2-one #, AS-83014, E77694, EN300-7605151 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 98.2 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dimethyl-1,3-dioxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C5H8O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWLOKSXSAUHTJO-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Logs | -0.816 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.437 |
| Compound Name | 4,5-Dimethyl-1,3-dioxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 116.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 116.11 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2907191999999998 |
| Inchi | InChI=1S/C5H8O3/c1-3-4(2)8-5(6)7-3/h3-4H,1-2H3 |
| Smiles | CC1C(OC(=O)O1)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients