2,4,5-Trimethyl-1,3-dioxolane
PubChem CID: 102967
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2,4,5-Trimethyl-1,3-dioxolane, 3299-32-9, 1,3-Dioxolane, 2,4,5-trimethyl-, EINECS 221-969-8, CHEBI:87572, SCHEMBL1936758, SCHEMBL13469391, DTXSID50863147, 2,4,5-Trimethyl-1,3-dioxolane #, DB-279020, NS00048945, Q27159741, 221-969-8 |
|---|---|
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Description | Flavour constituent of various winesand is) also found in carob (Ceratonia siliqua) |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 72.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,5-trimethyl-1,3-dioxolane |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C6H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HLEXJAVJCZLRTH-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.408 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.173 |
| Synonyms | 1,3-Dioxolane, 2,4,5-trimethyl- |
| Compound Name | 2,4,5-Trimethyl-1,3-dioxolane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 116.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 116.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2531919999999999 |
| Inchi | InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7-4/h4-6H,1-3H3 |
| Smiles | CC1C(OC(O1)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pterocarpus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients