4-(2,3-dihydroxy-5-methoxy-4-methylphenyl)-4-oxobutanoic acid

C12H14O6 — CID 162958445

IUPAC4-(2,3-dihydroxy-5-methoxy-4-methylphenyl)-4-oxobutanoic acid
SMILESCOc1cc(C(=O)CCC(=O)O)c(O)c(O)c1C
InChIInChI=1S/C12H14O6/c1-6-9(18-2)5-7(12(17)11(6)16)8(13)3-4-10(14)15/h5,16-17H,3-4H2,1-2H3,(H,14,15)
InChIKeyUYCRMOLFHHCNID-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.46
Rot. Bonds5

About 4-(2,3-dihydroxy-5-methoxy-4-methylphenyl)-4-oxobutanoic acid

4-(2,3-dihydroxy-5-methoxy-4-methylphenyl)-4-oxobutanoic acid (PubChem CID 162958445) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 4-(2,3-dihydroxy-5-methoxy-4-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydroxy-5-methoxy-4-methylphenyl)-4-oxobutanoic acid
PubChem CID162958445
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name4-(2,3-dihydroxy-5-methoxy-4-methylphenyl)-4-oxobutanoic acid
SMILESCOc1cc(C(=O)CCC(=O)O)c(O)c(O)c1C
InChIInChI=1S/C12H14O6/c1-6-9(18-2)5-7(12(17)11(6)16)8(13)3-4-10(14)15/h5,16-17H,3-4H2,1-2H3,(H,14,15)
InChIKeyUYCRMOLFHHCNID-UHFFFAOYSA-N
XLogP1.46
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid
CID 82049173
4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid
CID 21430095
12-oxo-12-(2,3,5-trihydroxy-4-methylphenyl)dodecanoic acid
CID 177428674
4-(2-chloro-4-methoxy-3-methylphenyl)-4-oxobutanoic acid
CID 21483945
4-(2-methoxy-4-sulfanylphenyl)-4-oxobutanoic acid
CID 19884844
4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid
CID 177184211
1-(2-hydroxy-4-methoxy-3-methylphenyl)butan-1-one
CID 13287046
3,5-dimethoxy-2,6-dimethylphenol
CID 25145990
4-hydroxy-5-methoxy-2,3-dimethylbenzoic acid
CID 117285992
4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid
CID 82262810
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
CID 116919180
4-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-4-oxobutanoic acid;zinc
CID 67884422

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxy-5-methoxy-4-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(2,3-dihydroxy-5-methoxy-4-methylphenyl)-4-oxobutanoic acid (CID 162958445) is 4-(2,3-dihydroxy-5-methoxy-4-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,3-dihydroxy-5-methoxy-4-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,3-dihydroxy-5-methoxy-4-methylphenyl)-4-oxobutanoic acid is COc1cc(C(=O)CCC(=O)O)c(O)c(O)c1C.
What is the InChIKey of 4-(2,3-dihydroxy-5-methoxy-4-methylphenyl)-4-oxobutanoic acid?
The InChIKey is UYCRMOLFHHCNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-6-9(18-2)5-7(12(17)11(6)16)8(13)3-4-10(14)15/h5,16-17H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 4-(2,3-dihydroxy-5-methoxy-4-methylphenyl)-4-oxobutanoic acid?
4-(2,3-dihydroxy-5-methoxy-4-methylphenyl)-4-oxobutanoic acid has a molecular weight of 254.24 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxy-5-methoxy-4-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 162958445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).