2-Oxetanone,3-hexyl-4-[(2S)-2-hydroxytridecyl]-, (3S,4S)- (68711-40-0)

The (3S,4S)-3-Hexyl-4-[(S)-2-hydroxytridecyl]-2-oxetanone, with cas registry number 68711-40-0, has the systematic name of (3S)-3-hexyl-4-(2-hydroxytridecyl)oxetan-2-one.

Physical properties about this chemical are: (1)ACD/LogP: 6.89; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.887; (4)ACD/LogD (pH 7.4): 6.887; (5)ACD/BCF (pH 5.5): 100884.008; (6)ACD/BCF (pH 7.4): 100884.008; (7)ACD/KOC (pH 5.5): 132835.719; (8)ACD/KOC (pH 7.4): 132835.719; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 46.53 Å²; (13)Index of Refraction: 1.467; (14)Molar Refractivity: 105.211 cm³; (15)Molar Volume: 379.146 cm³; (16)Polarizability: 41.709×10^-24cm³; (17)Surface Tension: 34.407 dyne/cm; (18)Enthalpy of Vaporization: 84.165 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: CCCCCCCCCCCC(CC1[C@@H](C(=O)O1)CCCCCC)O
(2)InChI: InChI=1/C22H42O3/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21-20(22(24)25-21)17-15-8-6-4-2/h19-21,23H,3-18H2,1-2H3/t19?,20-,21?/m0/s1
(3)InChIKey: RSOUWOFYULUWNE-KBWCOIMZBO
(4)Std. InChI: InChI=1S/C22H42O3/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21-20(22(24)25-21)17-15-8-6-4-2/h19-21,23H,3-18H2,1-2H3/t19?,20-,21?/m0/s1
(5)Std. InChIKey: RSOUWOFYULUWNE-KBWCOIMZSA-N