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

C13H16O3 — CID 116918219

IUPAC2-methyl-3-oxo-3-(2,4,5-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(C(=O)C(C)C(=O)O)cc1C
InChIInChI=1S/C13H16O3/c1-7-5-9(3)11(6-8(7)2)12(14)10(4)13(15)16/h5-6,10H,1-4H3,(H,15,16)
InChIKeyQGTGRDLUTDRTJO-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.52
Rot. Bonds3

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

2-methyl-3-oxo-3-(2,4,5-trimethylphenyl)propanoic acid (PubChem CID 116918219) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(2,4,5-trimethylphenyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(2,4,5-trimethylphenyl)propanoic acid
PubChem CID116918219
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-methyl-3-oxo-3-(2,4,5-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(C(=O)C(C)C(=O)O)cc1C
InChIInChI=1S/C13H16O3/c1-7-5-9(3)11(6-8(7)2)12(14)10(4)13(15)16/h5-6,10H,1-4H3,(H,15,16)
InChIKeyQGTGRDLUTDRTJO-UHFFFAOYSA-N
XLogP2.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-1-(2,4,5-trimethylphenyl)butan-1-one
CID 114975790
3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid
CID 116918241
2-methyl-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoic acid
CID 116918196
3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid
CID 116918170
2-(hydroxymethyl)-3-methyl-1-(2,4,5-trimethylphenyl)butan-1-one
CID 116923314
2-methoxy-1-(2,4,5-trimethylphenyl)butan-1-one
CID 116707254
3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid
CID 116918261
2-methyl-3-oxo-3-(2,4,5-trimethylanilino)propanoic acid
CID 115164126
2-methoxy-3,3-dimethyl-1-(2,4,5-trimethylphenyl)butan-1-one
CID 116709656
4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414229
2-methyl-3-(6-methylnaphthalen-1-yl)-3-oxopropanoic acid
CID 70479628
(4-fluoro-2-methylphenyl)-(2,4,5-trimethylphenyl)methanone
CID 81273528

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(2,4,5-trimethylphenyl)propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-(2,4,5-trimethylphenyl)propanoic acid (CID 116918219) is 2-methyl-3-oxo-3-(2,4,5-trimethylphenyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-(2,4,5-trimethylphenyl)propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-(2,4,5-trimethylphenyl)propanoic acid is Cc1cc(C)c(C(=O)C(C)C(=O)O)cc1C.
What is the InChIKey of 2-methyl-3-oxo-3-(2,4,5-trimethylphenyl)propanoic acid?
The InChIKey is QGTGRDLUTDRTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-7-5-9(3)11(6-8(7)2)12(14)10(4)13(15)16/h5-6,10H,1-4H3,(H,15,16).
What are the key properties of 2-methyl-3-oxo-3-(2,4,5-trimethylphenyl)propanoic acid?
2-methyl-3-oxo-3-(2,4,5-trimethylphenyl)propanoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-(2,4,5-trimethylphenyl)propanoic acid is sourced from PubChem (CID 116918219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).