2-Propenal,3-[4-(1,1-dimethylpropyl)phenyl]-2-methyl- (67468-55-7)

The systematic name of 3-[4-(1,1-Dimethylpropyl)phenyl]-2-methyl-2-propenal is (2E)-3-[4-(1,1-dimethylpropyl)phenyl]-2-methylprop-2-enal. With the CAS registry number 67468-55-7, it is also named as 2-Propenal,3-[4-(1,1-dimethylpropyl)phenyl]-2-methyl-. In addition, its molecular formula is C₁₅H₂₀O and its molecular weight is 216.32. 

The other characteristics of 3-[4-(1,1-Dimethylpropyl)phenyl]-2-methyl-2-propenal can be summarized as: (1)ACD/LogP: 4.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.9; (4)ACD/LogD (pH 7.4): 4.9; (5)ACD/BCF (pH 5.5): 3092.68; (6)ACD/BCF (pH 7.4): 3092.68; (7)ACD/KOC (pH 5.5): 10964.18; (8)ACD/KOC (pH 7.4): 10964.18; (9)H bond acceptors: 1; (10)H bond donors: 0; (11)Freely Rotating Bonds: 4; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 69.82 cm³; (15)Molar Volume: 227.2 cm³; (16)Polarizability: 27.68×10^-24cm³; (17)Surface Tension: 32.5 dyne/cm; (18)Density: 0.951 g/cm³; (19)Flash Point: 134.9 °C; (20)Enthalpy of Vaporization: 55.87 kJ/mol; (21)Boiling Point: 317.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000388 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:CCC(C)(C)c1ccc(cc1)\C=C(/C)C=O
(2)InChI:InChI=1/C15H20O/c1-5-15(3,4)14-8-6-13(7-9-14)10-12(2)11-16/h6-11H,5H2,1-4H3/b12-10+
(3)InChIKey:VYLZDKRGDLITAA-ZRDIBKRKBR
(4)Std. InChI:InChI=1S/C15H20O/c1-5-15(3,4)14-8-6-13(7-9-14)10-12(2)11-16/h6-11H,5H2,1-4H3/b12-10+
(5)Std. InChIKey:VYLZDKRGDLITAA-ZRDIBKRKSA-N