InChI: | InChI=1/C19H29NO2/c1-3-4-5-6-7-8-12-15-18(16(2)21)19(22)20-17-13-10-9-11-14-17/h9-11,13-14,18H,3-8,12,15H2,1-2H3,(H,20,22) |
Specification: |
The 4-Carbamonyl-N-acetoacetanilide, with CAS registry number 56766-13-3, has the synonym of undecanamide, 2-acetyl-N-phenyl-. Besides this, it is also called 4-[(1,3-dioxobutyl)amino]-Benzamide. And the chemical formula of this chemical is C11H12N2O3.
Physical properties of 4-Carbamonyl-N-acetoacetanilide: (1)ACD/LogP: 5.45; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.45; (4)ACD/LogD (pH 7.4): 5.45; (5)#H bond acceptors: 3; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 11; (8)Polar Surface Area: 46.17 Å2; (9)Index of Refraction: 1.518; (10)Molar Refractivity: 91.47 cm3; (11)Molar Volume: 301.5 cm3; (12)Polarizability: 36.26×10-24cm3; (13)Surface Tension: 38.4 dyne/cm; (14)Enthalpy of Vaporization: 72.83 kJ/mol; (15)Vapour Pressure: 7.02E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CCCCCCCCCC(C(=O)C)C(=O)Nc1ccccc1
(2)InChI: InChI=1/C19H29NO2/c1-3-4-5-6-7-8-12-15-18(16(2)21)19(22)20-17-13-10-9-11-14-17/h9-11,13-14,18H,3-8,12,15H2,1-2H3,(H,20,22)
(3)InChIKey: VEYFKWQWJJDRSS-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C19H29NO2/c1-3-4-5-6-7-8-12-15-18(16(2)21)19(22)20-17-13-10-9-11-14-17/h9-11,13-14,18H,3-8,12,15H2,1-2H3,(H,20,22)
(5)Std. InChIKey: VEYFKWQWJJDRSS-UHFFFAOYSA-N
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