2-Heptyl-4-quinolone (40522-46-1)

The 2-Heptyl-4-quinolone, with cas registry number 40522-46-1, has the systematic name of 2-heptylquinolin-4(1H)-one. Besides this, it is also called 4(1H)-quinolinone, 2-heptyl-.

Physical properties about this chemical are: (1)ACD/LogP: 4.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.108; (4)ACD/LogD (pH 7.4): 4.108; (5)ACD/BCF (pH 5.5): 779.465; (6)ACD/BCF (pH 7.4): 779.994; (7)ACD/KOC (pH 5.5): 4087.563; (8)ACD/KOC (pH 7.4): 4090.336; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 29.1 Å²; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 73.996 cm³; (15)Molar Volume: 240.185 cm³; (16)Polarizability: 29.334×10^-24cm³; (17)Surface Tension: 36.493 dyne/cm; (18)Enthalpy of Vaporization: 60.729 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: CCCCCCCc1cc(=O)c2ccccc2[nH]1
(2)InChI: InChI=1/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18)
(3)InChIKey: UYRHHBXYXSYGHA-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18)
(5)Std. InChIKey: UYRHHBXYXSYGHA-UHFFFAOYSA-N