L-Proline,1-(1-oxohexadecyl)-4-[(1-oxohexadecyl)oxy]-, (4R)- (41672-81-5)

The Dipalmitoyl hydroxyproline, with the cas registry number 41672-81-5, has the systematic name of 1-hexadecanoyl-4-(hexadecanoyloxy)-L-proline. Its IUPAC name is (2S,4R)-1-hexadecanoyl-4-hexadecanoyloxypyrrolidine-2-carboxylic acid. What's more, the molecular formula of the chemical is C₃₇H₆₉NO₅.

The characteristics of this chemical are as followings: (1)ACD/LogP: 14.69; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 12; (4)ACD/LogD (pH 7.4): 10; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 5004798; (8)ACD/KOC (pH 7.4): 187171; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 31 ; (12)Polar Surface Area: 83.91 Å²; (13)Index of Refraction: 1.494; (14)Molar Refractivity: 178.801 cm³; (15)Molar Volume: 614.185 cm³; (16)Polarizability: 70.882×10^-24cm³; (17)Surface Tension: 41.416 dyne/cm; (18)Density: 0.99 g/cm³; (19)Flash Point: 375.098 °C; (20)Enthalpy of Vaporization: 111.153 kJ/mol; (21)Boiling Point: 696.612 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(N1[C@H](C(=O)O)CC(OC(=O)CCCCCCCCCCCCCCC)C1)CCCCCCCCCCCCCCC
(2)InChI: InChI=1/C37H69NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)38-32-33(31-34(38)37(41)42)43-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H,41,42)/t33?,34-/m0/s1
(3)InChIKey: QZLXCFQVOCEKSX-DNKZHYAABE