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Methyl Vanillate

PubChem CID: 19844

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Compound Synonyms Methyl vanillate, Methyl 4-hydroxy-3-methoxybenzoate, 3943-74-6, Methyl 3-methoxy-4-hydroxybenzoate, Vanillic acid, methyl ester, 4-Hydroxy-3-methoxybenzoic acid methyl ester, BENZOIC ACID, 4-HYDROXY-3-METHOXY-, METHYL ESTER, Methylvanillate, Vanillic acid methyl ester, MFCD00008438, UNII-2HXG8QSO3D, 2HXG8QSO3D, EINECS 223-525-9, NSC 74385, Vanillic acid methyl, BRN 1369113, Methyl Vanillic Acid, CHEBI:46477, AI3-20212, 4-hydroxy-3-methoxy methyl benzoate, NSC-74385, DTXSID5074345, 3-10-00-01410 (Beilstein Handbook Reference), Methyl ester of 4-hydroxy-3-methoxybenzoic acid, VXX, methyl4-hydroxy-3-methoxybenzoate, Methyl vanillate, 99%, bmse010226, SCHEMBL275939, CHEMBL486214, DTXCID6039631, Methyl vanillate, >=98%, FG, CS-D0814, NSC74385, methyl 4-hydroxy-3-methoxy-benzoate, Methyl 4-hydroxy-3-methyoxybenzoate, Vanillic acid, methyl ester (8CI), s3630, methyl (3-methoxy-4-hydroxy)benzoate, AKOS000120673, AC-9615, CCG-266450, DB08711, FV71320, PB42723, Methyl 4-hydroxy-3-(methyloxy)benzoate, AS-13512, HY-75342, SY003406, DB-007671, M1738, NS00013010, 4-hydroxy-3-methoxy benzoic acid methyl ester, 4-hydroxy-3-methoxy-benzoic acid methyl ester, 4-hydroxy-5-methoxy-benzoic acid methyl ester, EN300-21518, 3-methoxy-4-(hydroxy)benzoic acid methyl ester, 4-hydroxy-5-methoxy -benzoic acid methyl ester, Q27097897, Z104500600, 223-525-9, Methyl-4-hydroxy-3-methoxybenzoate, Methyl Vanillate, 4-Hydroxy-3-methoxybenzoic acid methyl ester
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 55.8
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Simple phenolic acids
Deep Smiles COC=O)cccccc6)OC)))O
Heavy Atom Count 13.0
Classyfire Class Benzene and substituted derivatives
Description Flavouring compound [Flavornet]
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Benzoic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 180.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name methyl 4-hydroxy-3-methoxybenzoate
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 1.8
Superclass Benzenoids
Subclass Benzoic acids and derivatives
Gsk 4 400 Rule True
Molecular Formula C9H10O4
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key BVWTXUYLKBHMOX-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.2222222222222222
Logs -2.331
Rotatable Bond Count 3.0
Logd 3.235
Synonyms 4-Hydroxy-3-methoxybenzoic acid methyl ester, Methyl 3-methoxy-4-hydroxybenzoate, Methyl vanillic acid, VANILLATE, Vanillic acid, methyl ester, 4-Hydroxy-3-methoxybenzoate methyl ester, Methyl 3-methoxy-4-hydroxybenzoic acid, VANILLic acid, Vanillate, methyl ester, Methylvanillate, Methylvanillic acid, Methyl 4-hydroxy-3-methoxybenzoic acid, 4-Hydroxy-3-methoxy methyl benzoate, Methyl 4-hydroxy-3-methoxybenzoate, 4-Hydroxy-3-methoxy methyl benzoic acid, methyl vanillate, methyl-4-hydroxy-3-methoxybenzoate
Esol Class Soluble
Functional Groups cC(=O)OC, cO, cOC
Compound Name Methyl Vanillate
Kingdom Organic compounds
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
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 -2.2218234615384613
Inchi InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
Smiles COC1=C(C=CC(=C1)C(=O)OC)O
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent M-methoxybenzoic acids and derivatives
Np Classifier Superclass Phenolic acids (C6-C1)