2,4-Dimethoxy-6-propylbenzoic acid
PubChem CID: 12658768
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| Compound Synonyms | 2,4-dimethoxy-6-propylbenzoic acid, 52189-64-7, CHEMBL4068436, DTXSID301297023, BDBM50268486, DB-134117 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 229.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-dimethoxy-6-propylbenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C12H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XGIXMYBCHAOXRC-UHFFFAOYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -2.675 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.916 |
| Compound Name | 2,4-Dimethoxy-6-propylbenzoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 224.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8977871999999993 |
| Inchi | InChI=1S/C12H16O4/c1-4-5-8-6-9(15-2)7-10(16-3)11(8)12(13)14/h6-7H,4-5H2,1-3H3,(H,13,14) |
| Smiles | CCCC1=C(C(=CC(=C1)OC)OC)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scabiosa Tschiliensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vanilla Planifolia (Plant) Rel Props:Source_db:cmaup_ingredients