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Basic Information
CAS No.: 36725-26-5
Name: 4-(4-acetamidophenyl)-3-methyl-4-oxobutanoic acid
Molecular Structure:
Molecular Structure of 36725-26-5 (4-(4-acetamidophenyl)-3-methyl-4-oxobutanoic acid)
Formula: C13H15NO4
Molecular Weight: 249.266
Synonyms: 4-[4-(acetylamino)phenyl]-3-methyl-4-oxobutanoic acid;
Density: 1.255 g/cm3
Boiling Point: 539.322 °C at 760 mmHg
Flash Point: 279.972 °C
PSA: 86.96000
LogP: 2.58800
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Specification

This chemical is called 3-(4-Acetamidobenzoyl)butyric acid, and its systematic name is 4-[4-(acetylamino)phenyl]-3-methyl-4-oxobutanoic acid. With the molecular formula of C13H15NO4, its molecular weight is 249.26. The CAS registry number of this chemical is 36725-26-5.

Other characteristics of the 3-(4-Acetamidobenzoyl)butyric acid can be summarised as followings: (1)ACD/LogP: 1.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 12; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 83.47 Å2; (12)Index of Refraction: 1.579; (13)Molar Refractivity: 65.975 cm3; (14)Molar Volume: 198.569 cm3; (15)Polarizability: 26.154×10-24cm3; (16)Surface Tension: 52.588 dyne/cm; (17)Density: 1.255 g/cm3; (18)Flash Point: 279.972 °C; (19)Enthalpy of Vaporization: 85.956 kJ/mol; (20)Boiling Point: 539.322 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(C)Nc1ccc(cc1)C(=O)C(C)CC(O)=O
2.InChI: InChI=1/C13H15NO4/c1-8(7-12(16)17)13(18)10-3-5-11(6-4-10)14-9(2)15/h3-6,8H,7H2,1-2H3,(H,14,15)(H,16,17)
3.InChIKey: OLJROCDVDZVLNU-UHFFFAOYAF