1,4-Dimethoxy-2,3-methylenedioxy-5-methylbenzene
PubChem CID: 24776443
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| Compound Synonyms | 4,7-dimethoxy-5-methyl-1,3-benzodioxole, 165816-66-0, JC5L581SKB, UNII-JC5L581SKB, 1,3-Benzodioxole, 4,7-dimethoxy-5-methyl-, NSC 752390, NSC-752390, 1,4-Dimethoxy-2,3-methylenedioxy-5-methylbenzene, CHEMBL229343, SCHEMBL955644, DTXSID10647263, CHEBI:210092, BDBM50334073, NSC752390, 4,7-dimethoxy-5-methyl-l,3-benzodioxole, 4,7-dimethoxy-5-methyl-1,3-benzodioxole,, 4,7-dimethoxy-5-methyl-l,3- benzodioxole, 4,7-Dimethoxy-5-methyl-2H-1,3-benzodioxole |
|---|---|
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 197.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P29477 |
| Iupac Name | 4,7-dimethoxy-5-methyl-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C10H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RJXJHEYXZURDJH-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.431 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.067 |
| Compound Name | 1,4-Dimethoxy-2,3-methylenedioxy-5-methylbenzene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 196.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.526795257142857 |
| Inchi | InChI=1S/C10H12O4/c1-6-4-7(11-2)9-10(8(6)12-3)14-5-13-9/h4H,5H2,1-3H3 |
| Smiles | CC1=CC(=C2C(=C1OC)OCO2)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Colubrina Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mosla Scabra (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Orthosiphon Wulfenioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all