3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoic acid

C17H16O3 — CID 141016753

IUPAC3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoic acid
SMILESCc1cccc(C)c1C(=O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C17H16O3/c1-11-7-6-8-12(2)14(11)16(18)15(17(19)20)13-9-4-3-5-10-13/h3-10,15H,1-2H3,(H,19,20)
InChIKeyRCNBNDUNQPFQQE-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.35
Rot. Bonds4

About 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoic acid

3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoic acid (PubChem CID 141016753) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoic acid
PubChem CID141016753
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoic acid
SMILESCc1cccc(C)c1C(=O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C17H16O3/c1-11-7-6-8-12(2)14(11)16(18)15(17(19)20)13-9-4-3-5-10-13/h3-10,15H,1-2H3,(H,19,20)
InChIKeyRCNBNDUNQPFQQE-UHFFFAOYSA-N
XLogP3.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.35
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-methylpropyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18515031
3-methylbutyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18513773
calcium;hydride;2-phenylpropanedioic acid
CID 174516330
2-phenylpropanedioic acid;dihydrochloride
CID 68766431
3-methyl-2-phenylpent-3-enoic acid
CID 173232429
3-(2-methylphenyl)-3-oxo-2-phenylpropanamide
CID 174882127
1-(2,6-dimethylphenyl)-2-phenyl-4-phosphorosobutan-1-one
CID 70014464
2-[4-(2-methylphenyl)phenyl]propanedioic acid
CID 154163660
potassium;sodium;hydride;2-phenylpropanedioic acid
CID 174967648
2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid
CID 57218099
2-methyl-6-(1-phenylethyl)benzoic acid
CID 172685979
2-oxo-3-phenylbutanedioic acid
CID 20555666

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoic acid?
The IUPAC name of 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoic acid (CID 141016753) is 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoic acid.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoic acid?
The canonical SMILES for 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoic acid is Cc1cccc(C)c1C(=O)C(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoic acid?
The InChIKey is RCNBNDUNQPFQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-11-7-6-8-12(2)14(11)16(18)15(17(19)20)13-9-4-3-5-10-13/h3-10,15H,1-2H3,(H,19,20).
What are the key properties of 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoic acid?
3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoic acid has a molecular weight of 268.31 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoic acid is sourced from PubChem (CID 141016753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).