3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid

C15H20O3 — CID 116918241

IUPAC3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid
SMILESCc1cc(C(C)(C)C)ccc1C(=O)C(C)C(=O)O
InChIInChI=1S/C15H20O3/c1-9-8-11(15(3,4)5)6-7-12(9)13(16)10(2)14(17)18/h6-8,10H,1-5H3,(H,17,18)
InChIKeyGTNQCQMROPSWRG-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.20
Rot. Bonds3

About 3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid

3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid (PubChem CID 116918241) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid
PubChem CID116918241
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid
SMILESCc1cc(C(C)(C)C)ccc1C(=O)C(C)C(=O)O
InChIInChI=1S/C15H20O3/c1-9-8-11(15(3,4)5)6-7-12(9)13(16)10(2)14(17)18/h6-8,10H,1-5H3,(H,17,18)
InChIKeyGTNQCQMROPSWRG-UHFFFAOYSA-N
XLogP3.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.20
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-amino-1-(4-tert-butyl-2-methylphenyl)propan-1-one
CID 82493916
2-methyl-3-oxo-3-(2,4,5-trimethylphenyl)propanoic acid
CID 116918219
4-tert-butyl-2-methylbenzenecarboperoxoic acid
CID 54175949
1-(4-tert-butyl-2-methylphenyl)ethanone;methane
CID 161237791
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one
CID 82498362
2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 53430718
[1-(4-tert-butyl-2-methylphenyl)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 175494845
2-(tert-butylamino)-1-(2,4-dimethylphenyl)propan-1-one
CID 82100526
4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414229
3-amino-1-(5-tert-butyl-2-methylphenyl)-2-methylpropan-1-one
CID 116915472
3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid
CID 175115619

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid (CID 116918241) is 3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid is Cc1cc(C(C)(C)C)ccc1C(=O)C(C)C(=O)O.
What is the InChIKey of 3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid?
The InChIKey is GTNQCQMROPSWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-8-11(15(3,4)5)6-7-12(9)13(16)10(2)14(17)18/h6-8,10H,1-5H3,(H,17,18).
What are the key properties of 3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid?
3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 116918241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).