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2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethanone

PubChem CID: 87530

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Compound Synonyms 2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethanone, 18256-48-9, 2,4'-Dihydroxy-3'-methoxyacetophenone, alpha-Hydroxyacetovanillone, Acetophenone, 2,4'-dihydroxy-3'-methoxy-, Ethanone, 2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, alpha-Hydroxyacetoguaiacone, alpha,4-Dihydroxy-3-methoxyacetophenone, BRN 2259722, NSC526464, 4-08-00-02739 (Beilstein Handbook Reference), CHEMBL592620, SCHEMBL1491848, DTXSID00171305, CHEBI:208387, QNMANLUEFQNQCX-UHFFFAOYSA-N, Phenol, 4-hydroxyacetyl-2-methoxy-, NSC 526464, NSC-526464, 2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethanone #
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 13.0
Isotope Atom Count 0.0
Molecular Complexity 180.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethanone
Prediction Hob 1.0
Xlogp -0.1
Molecular Formula C9H10O4
Prediction Swissadme 0.0
Inchi Key QNMANLUEFQNQCX-UHFFFAOYSA-N
Fcsp3 0.2222222222222222
Logs -1.476
Rotatable Bond Count 3.0
Logd 0.707
Compound Name 2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethanone
Prediction Hob Swissadme 0.0
Exact Mass 182.058
Formal Charge 0.0
Monoisotopic Mass 182.058
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 182.17
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -1.0248234615384613
Inchi InChI=1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,10-11H,5H2,1H3
Smiles COC1=C(C=CC(=C1)C(=O)CO)O
Nring 1.0
Defined Bond Stereocenter Count 0.0