retinaldehyde (7058-59-5)

 The Retinal, with the cas registry number 7058-59-5, has the IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal.

The characteristics of this chemical are as follows: (1)ACD/LogP: 6.54; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.54; (4)ACD/LogD (pH 7.4): 6.54; (5)ACD/BCF (pH 5.5): 55087.5; (6)ACD/BCF (pH 7.4): 55087.5; (7)ACD/KOC (pH 5.5): 86144.47; (8)ACD/KOC (pH 7.4): 86144.47; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 17.07; (12)Index of Refraction: 1.54; (13)Molar Refractivity: 94.14 cm³; (14)Molar Volume: 299.8 cm³; (15)Polarizability: 37.32 ×10^-24 cm³; (16)Surface Tension: 35.1 dyne/cm; (17)Density: 0.948 g/cm³; (18)Flash Point: 205.4 °C; (19)Enthalpy of Vaporization: 67.54 kJ/mol; (20)Boiling Point: 421.4 °C at 760 mmHg; (21)Vapour Pressure: 2.61E-07 mmHg at 25°C; (22)Exact Mass: 284.214016; (23)MonoIsotopic Mass: 284.214016; (24)Topological Polar Surface Area: 17.1; (25)Heavy Atom Count: 21; (26)Complexity: 522.

Additionally, the following data information could be converted into the molecular structure:
(1)SMILES:O=C\C=C(\C=C\C=C(\C=C\C1=C(\CCCC1(C)C)C)C)C
(2)InChI:InChI=1/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
(3)InChIKey:NCYCYZXNIZJOKI-OVSJKPMPBO
(4)Std. InChI:InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+