2-methyl-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoic acid

C14H18O3 — CID 116918196

IUPAC2-methyl-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoic acid
SMILESCc1cc(C)c(C)c(C(=O)C(C)C(=O)O)c1C
InChIInChI=1S/C14H18O3/c1-7-6-8(2)10(4)12(9(7)3)13(15)11(5)14(16)17/h6,11H,1-5H3,(H,16,17)
InChIKeyAINZMEOYRQZALJ-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.82
Rot. Bonds3

About 2-methyl-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoic acid

2-methyl-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoic acid (PubChem CID 116918196) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoic acid
PubChem CID116918196
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-methyl-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoic acid
SMILESCc1cc(C)c(C)c(C(=O)C(C)C(=O)O)c1C
InChIInChI=1S/C14H18O3/c1-7-6-8(2)10(4)12(9(7)3)13(15)11(5)14(16)17/h6,11H,1-5H3,(H,16,17)
InChIKeyAINZMEOYRQZALJ-UHFFFAOYSA-N
XLogP2.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.82
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-methyl-3-oxo-3-(2,4,5-trimethylphenyl)propanoic acid
CID 116918219
3-methyl-2-(2,3,5,6-tetramethylbenzoyl)butanenitrile
CID 116923772
2-(hydroxymethyl)-3-methyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one
CID 116923293
2-amino-3-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-1-one
CID 116920632
2-methyl-3-oxo-3-[(2,3,5,6-tetramethylphenyl)methylamino]propanoic acid
CID 115164265
3-methyl-5-oxo-5-(2,3,5,6-tetramethylphenyl)pentanoic acid
CID 24727227
3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid
CID 116918241
methyl 2-chloro-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoate
CID 82487737
2-hydroxy-3,5,6-trimethylbenzoic acid
CID 23352517
2-piperazin-1-yl-1-(2,3,5,6-tetramethylphenyl)propan-1-one
CID 82267292
3-amino-1-(2,3,5,6-tetramethylphenyl)butan-1-one
CID 116915587
2-[(2,3,5,6-tetramethylbenzoyl)amino]acetic acid
CID 82476162

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoic acid (CID 116918196) is 2-methyl-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoic acid is Cc1cc(C)c(C)c(C(=O)C(C)C(=O)O)c1C.
What is the InChIKey of 2-methyl-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoic acid?
The InChIKey is AINZMEOYRQZALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-7-6-8(2)10(4)12(9(7)3)13(15)11(5)14(16)17/h6,11H,1-5H3,(H,16,17).
What are the key properties of 2-methyl-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoic acid?
2-methyl-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoic acid has a molecular weight of 234.29 g/mol, XLogP of 2.82, 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-(2,3,5,6-tetramethylphenyl)propanoic acid is sourced from PubChem (CID 116918196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).