3-Methoxypropiophenone
PubChem CID: 10942788
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| Compound Synonyms | 3-methoxy-1-phenylpropan-1-one, 55563-72-9, 3-methoxypropiophenone, 3-methoxy-1-phenyl-1-propanone, DTXSID10449148, 3-methoxy-1-phenyl-propan-1-one, SCHEMBL1697056, DTXCID80399969, MZBFZHPHBGPWDT-UHFFFAOYSA-N, AKOS010672465, DB-090277, DB-348414, EN300-115664, G44982, A804819 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COCCC=O)cccccc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 137.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methoxy-1-phenylpropan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | MZBFZHPHBGPWDT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | β-methoxypropiophenone |
| Esol Class | Very soluble |
| Functional Groups | COC, cC(C)=O |
| Compound Name | 3-Methoxypropiophenone |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H12O2/c1-12-8-7-10(11)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3 |
| Smiles | COCCC(=O)C1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Crithmum Maritimum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699555