1-(6-Methoxy-2H-1,3-benzodioxol-5-yl)propan-1-one
PubChem CID: 13672435
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| Compound Synonyms | Methyl Kakuol, 70342-29-9, 1-(6-Methoxy-2H-1,3-benzodioxol-5-yl)propan-1-one, 1-(6-methoxybenzo[d][1,3]dioxol-5-yl)propan-1-one, 1-Propanone, 1-(6-methoxy-1,3-benzodioxol-5-yl)-, 1-(6-methoxy-1,3-benzodioxol-5-yl)propan-1-one, 2-methoxy-4,5-methylenedioxypropiophenone, CHEMBL5437434, DTXSID50546362, HY-N7965, AKOS030618827, FS-7214, DA-55400, CS-0138895, E80642 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 241.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(6-methoxy-1,3-benzodioxol-5-yl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C11H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XPHIRVUYIBXETG-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -0.698 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.177 |
| Compound Name | 1-(6-Methoxy-2H-1,3-benzodioxol-5-yl)propan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 208.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4007205999999996 |
| Inchi | InChI=1S/C11H12O4/c1-3-8(12)7-4-10-11(15-6-14-10)5-9(7)13-2/h4-5H,3,6H2,1-2H3 |
| Smiles | CCC(=O)C1=CC2=C(C=C1OC)OCO2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients