2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid

C12H14O4 — CID 82286864

IUPAC2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid
SMILESCOc1c(C)cc(C(=O)C(=O)O)c(C)c1C
InChIInChI=1S/C12H14O4/c1-6-5-9(10(13)12(14)15)7(2)8(3)11(6)16-4/h5H,1-4H3,(H,14,15)
InChIKeyJTJAEUCGYSQNHS-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.89
Rot. Bonds3

About 2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid

2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid (PubChem CID 82286864) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid
PubChem CID82286864
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid
SMILESCOc1c(C)cc(C(=O)C(=O)O)c(C)c1C
InChIInChI=1S/C12H14O4/c1-6-5-9(10(13)12(14)15)7(2)8(3)11(6)16-4/h5H,1-4H3,(H,14,15)
InChIKeyJTJAEUCGYSQNHS-UHFFFAOYSA-N
XLogP1.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2,3,5-trimethylbenzoyl chloride
CID 116924645
1-(4-methoxy-2,3,5-trimethylphenyl)butan-1-one
CID 82053774
2-methoxy-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone
CID 82053775
2,2,2-trifluoro-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone
CID 82295022
4-methoxy-N',2,3,5-tetramethylbenzohydrazide
CID 116846887
2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid
CID 117400181
(4-methoxy-2,3,5-trimethylphenyl)-(oxiran-2-yl)methanone
CID 116826450
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid
CID 117358565
1-(4-methoxy-2,3,5-trimethylphenyl)-2-(propan-2-ylamino)ethanone
CID 96675991
4-amino-1-(4-methoxy-2,3,5-trimethylphenyl)-2-methylbutan-1-one
CID 116916007
2-(5-bromo-4-fluoro-2-methoxy-3-methylphenyl)-2-oxoacetic acid
CID 117469922
2-(4-methoxy-N,2,3,5-tetramethylanilino)-2-oxoacetic acid
CID 115141236

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid (CID 82286864) is 2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid is COc1c(C)cc(C(=O)C(=O)O)c(C)c1C.
What is the InChIKey of 2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid?
The InChIKey is JTJAEUCGYSQNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-6-5-9(10(13)12(14)15)7(2)8(3)11(6)16-4/h5H,1-4H3,(H,14,15).
What are the key properties of 2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid?
2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid has a molecular weight of 222.24 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 82286864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).