2-[3-(4-tert-butylphenyl)-2-(2-methylpropyl)phenyl]-2-oxoacetic acid

C22H26O3 — CID 129047892

IUPAC2-[3-(4-tert-butylphenyl)-2-(2-methylpropyl)phenyl]-2-oxoacetic acid
SMILESCC(C)Cc1c(C(=O)C(=O)O)cccc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26O3/c1-14(2)13-19-17(7-6-8-18(19)20(23)21(24)25)15-9-11-16(12-10-15)22(3,4)5/h6-12,14H,13H2,1-5H3,(H,24,25)
InChIKeyRICPMOWYBBIKHL-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.12
Rot. Bonds5

About 2-[3-(4-tert-butylphenyl)-2-(2-methylpropyl)phenyl]-2-oxoacetic acid

2-[3-(4-tert-butylphenyl)-2-(2-methylpropyl)phenyl]-2-oxoacetic acid (PubChem CID 129047892) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenyl)-2-(2-methylpropyl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-(4-tert-butylphenyl)-2-(2-methylpropyl)phenyl]-2-oxoacetic acid
PubChem CID129047892
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name2-[3-(4-tert-butylphenyl)-2-(2-methylpropyl)phenyl]-2-oxoacetic acid
SMILESCC(C)Cc1c(C(=O)C(=O)O)cccc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26O3/c1-14(2)13-19-17(7-6-8-18(19)20(23)21(24)25)15-9-11-16(12-10-15)22(3,4)5/h6-12,14H,13H2,1-5H3,(H,24,25)
InChIKeyRICPMOWYBBIKHL-UHFFFAOYSA-N
XLogP5.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.12
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-[3-(4-tert-butylphenyl)-2-(2-methylpropyl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[3-(4-tert-butylphenyl)-2-(2-methylpropyl)phenyl]-2-oxoacetic acid (CID 129047892) is 2-[3-(4-tert-butylphenyl)-2-(2-methylpropyl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-(4-tert-butylphenyl)-2-(2-methylpropyl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-(4-tert-butylphenyl)-2-(2-methylpropyl)phenyl]-2-oxoacetic acid is CC(C)Cc1c(C(=O)C(=O)O)cccc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[3-(4-tert-butylphenyl)-2-(2-methylpropyl)phenyl]-2-oxoacetic acid?
The InChIKey is RICPMOWYBBIKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-14(2)13-19-17(7-6-8-18(19)20(23)21(24)25)15-9-11-16(12-10-15)22(3,4)5/h6-12,14H,13H2,1-5H3,(H,24,25).
What are the key properties of 2-[3-(4-tert-butylphenyl)-2-(2-methylpropyl)phenyl]-2-oxoacetic acid?
2-[3-(4-tert-butylphenyl)-2-(2-methylpropyl)phenyl]-2-oxoacetic acid has a molecular weight of 338.45 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-tert-butylphenyl)-2-(2-methylpropyl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 129047892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).