2-methyl-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoic acid

C13H16O6 — CID 116918258

IUPAC2-methyl-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoic acid
SMILESCOc1cc(OC)c(C(=O)C(C)C(=O)O)cc1OC
InChIInChI=1S/C13H16O6/c1-7(13(15)16)12(14)8-5-10(18-3)11(19-4)6-9(8)17-2/h5-7H,1-4H3,(H,15,16)
InChIKeyZRIUNODWIVGOFN-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.62
Rot. Bonds6

About 2-methyl-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoic acid

2-methyl-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoic acid (PubChem CID 116918258) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoic acid
PubChem CID116918258
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name2-methyl-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoic acid
SMILESCOc1cc(OC)c(C(=O)C(C)C(=O)O)cc1OC
InChIInChI=1S/C13H16O6/c1-7(13(15)16)12(14)8-5-10(18-3)11(19-4)6-9(8)17-2/h5-7H,1-4H3,(H,15,16)
InChIKeyZRIUNODWIVGOFN-UHFFFAOYSA-N
XLogP1.62
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid
CID 116918170
3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 116918171
2-methyl-3-[methyl-(2,4,5-trimethoxybenzoyl)amino]propanoic acid
CID 119228595
2-(2,4,5-trimethoxybenzoyl)butanenitrile
CID 43670546
2-(hydroxymethyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one
CID 116923105
2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 12937025
2-bromo-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 62866207
1-(5-bromo-2,4-dimethoxyphenyl)-2-chloropropan-1-one
CID 82050583
2-amino-3-(2-methoxy-4-propan-2-ylphenyl)-3-oxopropanoic acid
CID 116920512
3-(2-methoxy-4,5-dimethylphenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924180
4-amino-3-methyl-1-(2,4,5-trimethoxyphenyl)butan-1-one
CID 116916153
4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid
CID 116918432

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoic acid (CID 116918258) is 2-methyl-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoic acid is COc1cc(OC)c(C(=O)C(C)C(=O)O)cc1OC.
What is the InChIKey of 2-methyl-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoic acid?
The InChIKey is ZRIUNODWIVGOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-7(13(15)16)12(14)8-5-10(18-3)11(19-4)6-9(8)17-2/h5-7H,1-4H3,(H,15,16).
What are the key properties of 2-methyl-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoic acid?
2-methyl-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoic acid has a molecular weight of 268.26 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoic acid is sourced from PubChem (CID 116918258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).