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Isovanillin

PubChem CID: 12127

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Compound Synonyms 3-Hydroxy-4-methoxybenzaldehyde, ISOVANILLIN, 621-59-0, Isovanilline, 5-Formylguaiacol, 3-Hydroxy-p-anisaldehyde, Benzaldehyde, 3-hydroxy-4-methoxy-, iso-Vanillin, 3-Hydroxyanisaldehyde, 3-Hydroxy-4-methoxy-benzaldehyde, p-Anisaldehyde, 3-hydroxy-, Isovanicaline, 3-hydroxy-4-anisaldehyde, Oxy-3 methoxy-4 benzaldehyde, 4-Methoxy-3-hydroxybenzaldehyde, Oxy-3 methoxy-4 benzaldehyde [French], 5-formyl-2-methoxyphenol, EINECS 210-694-9, MFCD00003369, NSC 82996, BRN 1073021, 3-hydroxy-4-methoxy benzaldehyde, 4A9N90H9X6, NSC-82996, ISOVANILLIC ALDEHYDE, 3-Hydroxy-4-methoxybenzaldehyde-d3, 3-Hydroxy-para-anisaldehyde, CHEMBL275563, isovanilin, DTXSID7049423, 4-08-00-01764 (Beilstein Handbook Reference), isovaniline, UNII-4A9N90H9X6, P-Anisaldehyde, 3-hydroxy-(8CI), WLN: VHR CQ DO1, Isovanillin, >=95.0%, NCIOpen2_001085, SCHEMBL70256, MLS000574853, 3-hydroxy4-methoxybenzaldehyde, m-hydroxy-p-methoxybenzaldehyde, 3-hydroxy-4methoxy-benzaldehyde, 4-methoxy-5-hydroxybenzaldehyde, DTXCID6029383, 4-Methoxy-3-hydroxy-benzaldehyde, CHEBI:193161, 3-hydroxy-4-methoxy- benzaldehyde, HMS2194I16, HMS3348H19, HY-I0637, NSC82996, Tox21_202858, AC-541, BBL023550, BDBM50240367, s4943, STK400134, AKOS000120260, 3-Hydroxy-4-methoxybenzaldehyde, 99%, CCG-266226, CS-W009023, FI15226, PS-4589, NCGC00247609-01, NCGC00260404-01, CAS-621-59-0, SMR000156287, SY001500, DB-010058, H0263, I0519, NS00022524, EN300-20433, Q412986, F1995-0251, Z104478184, 210-694-9
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Cinnamic acids and derivatives, Simple phenolic acids
Deep Smiles O=Ccccccc6)O))OC
Heavy Atom Count 11.0
Classyfire Class Phenols
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Methoxyphenols
Isotope Atom Count 0.0
Molecular Complexity 135.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P47989, P00352, Q06278, O95149, P83916, Q9UNA4, O94925, P63092, P27695, P10275
Iupac Name 3-hydroxy-4-methoxybenzaldehyde
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Benzenoids
Target Id NPT94, NPT2742
Xlogp 1.0
Gsk 4 400 Rule True
Molecular Formula C8H8O3
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key JVTZFYYHCGSXJV-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.125
Logs -1.602
Rotatable Bond Count 2.0
Logd 1.145
Synonyms isovanillin
Esol Class Very soluble
Functional Groups cC=O, cO, cOC
Compound Name Isovanillin
Prediction Hob Swissadme 0.0
Exact Mass 152.047
Formal Charge 0.0
Monoisotopic Mass 152.047
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 152.15
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
Esol -1.6660601636363632
Inchi InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
Smiles COC1=C(C=C(C=C1)C=O)O
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Phenolic acids (C6-C1), Phenylpropanoids (C6-C3)