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3,4-Dimethoxyphenyl methyl ketone

PubChem CID: 14328

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Compound Synonyms 1131-62-0, 3',4'-Dimethoxyacetophenone, 1-(3,4-Dimethoxyphenyl)ethanone, 3,4-DIMETHOXYACETOPHENONE, Acetoveratrone, Ethanone, 1-(3,4-dimethoxyphenyl)-, 3,4-Dimethoxyphenyl methyl ketone, 1-(3,4-Dimethoxyphenyl)ethan-1-one, Acetophenone, 3',4'-dimethoxy-, 4-Acetylveratrole, MFCD00008737, NSC 18708, 5RV6436S8A, EINECS 214-468-0, 3,4-dimethoxyphenylacetal, NSC 16944, NSC-16944, NSC-18708, AI3-11163, DTXSID4061549, CHEBI:86576, 1-(4,5-DIMETHOXYPHENYL)ETHANONE, Acetophenone,4'-dimethoxy-, Ethanone,4-dimethoxyphenyl)-, UNII-5RV6436S8A, bmse010033, 3, 4-dimethoxyacetophenone, 3,4-dimethoxy acetophenone, SCHEMBL76834, 3',4'-dimethyoxyacetophenone, 3,'-4'-Dimethoxyacetophenone, CHEMBL4218890, DTXCID2033316, 1-(3,4-dimethoxyphenyl)-ethanone, NSC16944, NSC18708, STR01828, 3?,4?-DIMETHOXYACETOPHENONE, 1-(3,4-Dimethoxy-phenyl)-ethanone, 1-(3,4-Dimethoxyphenyl)ethanone #, 3',4'-Dimethoxyacetophenone, 98%, AC7907, STK399977, 1-(3,4-dimethoxyphenyl)-1-ethanone, AKOS000120461, CS-W005151, GF-0115, 3',4'-Dimethoxyacetophenone, >=98%, Acetophenone, 3',4'-dimethoxy-(8CI), AC-15467, SY015105, DB-041153, D1878, NS00010736, EN300-16176, 3',4'-Dimethoxyacetophenone, analytical standard, 4'-Hydroxy-3'-methoxyacetophenone, methyl ether, AQ-917/40710349, Q222993, Z54182939, F0191-0032, 3 inverted exclamation mark ,4 inverted exclamation mark -Dimethoxyacetophenone
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 35.5
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Deep Smiles COcccccc6OC)))))C=O)C
Heavy Atom Count 13.0
Classyfire Class Organooxygen compounds
Description 1-(3,4-dimethoxyphenyl)ethanone, also known as 3',4'-dimethoxyacetophenone, is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 1-(3,4-dimethoxyphenyl)ethanone is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 1-(3,4-dimethoxyphenyl)ethanone is a sweet, floral, and woody tasting compound found in oat and tea, which makes 1-(3,4-dimethoxyphenyl)ethanone a potential biomarker for the consumption of these food products.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 179.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1-(3,4-dimethoxyphenyl)ethanone
Prediction Hob 1.0
Class Organooxygen compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 1.8
Superclass Organic oxygen compounds
Subclass Carbonyl compounds
Gsk 4 400 Rule True
Molecular Formula C10H12O3
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 1.0
Inchi Key IQZLUWLMQNGTIW-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.3
Logs -2.081
Rotatable Bond Count 3.0
Logd 1.415
Synonyms 1-(3,4-Dimethoxyphenyl)ethan-1-one, 1-(3,4-Dimethoxyphenyl)ethanone, 9CI, 3,4-Dimethoxyacetophenone, 3,4-Dimethoxyphenyl methyl ketone, 3',4'-Dimethoxyacetophenone, 3',4'-Dimethoxyacetophenone, 8CI, 4'-Hydroxy-3'-methoxyacetophenone, methyl ether, Acetophenone, 3',4'-dimethoxy-, Acetophenone, 3',4'-dimethoxy- (8CI), Acetoveratrone, Ethanone, 1-(3,4-dimethoxyphenyl)-, Methyl 3,4-dimethoxyphenyl ketone, 3,4-Dimethoxyphenylacetal, 1-(3,4-dimethoxyphenyl) ethanone, 3,4-dimethoxy-acetophenone, 3,4-dimethoxy-acetophenone-isomer, 3,4-dimethoxyacetophenone
Esol Class Soluble
Functional Groups cC(C)=O, cOC
Compound Name 3,4-Dimethoxyphenyl methyl ketone
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 180.079
Formal Charge 0.0
Monoisotopic Mass 180.079
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 180.2
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -2.007997061538461
Inchi InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3
Smiles CC(=O)C1=CC(=C(C=C1)OC)OC
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Alkyl-phenylketones

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