2-oxo-2-(2,4,6-trimethylphenyl)acetic acid

C11H12O3 — CID 3861678

IUPAC2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
SMILESCc1cc(C)c(C(=O)C(=O)O)c(C)c1
InChIInChI=1S/C11H12O3/c1-6-4-7(2)9(8(3)5-6)10(12)11(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyIRSQOXNQMAUSTG-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.88
Rot. Bonds2

About 2-oxo-2-(2,4,6-trimethylphenyl)acetic acid

2-oxo-2-(2,4,6-trimethylphenyl)acetic acid (PubChem CID 3861678) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2-oxo-2-(2,4,6-trimethylphenyl)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
PubChem CID3861678
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
SMILESCc1cc(C)c(C(=O)C(=O)O)c(C)c1
InChIInChI=1S/C11H12O3/c1-6-4-7(2)9(8(3)5-6)10(12)11(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyIRSQOXNQMAUSTG-UHFFFAOYSA-N
XLogP1.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(2,4,6-trimethylphenyl)acetic acid?
The IUPAC name of 2-oxo-2-(2,4,6-trimethylphenyl)acetic acid (CID 3861678) is 2-oxo-2-(2,4,6-trimethylphenyl)acetic acid.
What is the SMILES notation for 2-oxo-2-(2,4,6-trimethylphenyl)acetic acid?
The canonical SMILES for 2-oxo-2-(2,4,6-trimethylphenyl)acetic acid is Cc1cc(C)c(C(=O)C(=O)O)c(C)c1.
What is the InChIKey of 2-oxo-2-(2,4,6-trimethylphenyl)acetic acid?
The InChIKey is IRSQOXNQMAUSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-6-4-7(2)9(8(3)5-6)10(12)11(13)14/h4-5H,1-3H3,(H,13,14).
What are the key properties of 2-oxo-2-(2,4,6-trimethylphenyl)acetic acid?
2-oxo-2-(2,4,6-trimethylphenyl)acetic acid has a molecular weight of 192.21 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(2,4,6-trimethylphenyl)acetic acid is sourced from PubChem (CID 3861678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).