3,6,9,12,15,18,21,24,27,30-Decaoxahentriacontanoic acid (405518-55-0)

The CAS register number of 3,6,9,12,15,18,21,24,27,30-Decaoxahentriacontanoic acid is 405518-55-0. The systematic name about this chemical is 2,5,8,11,14,17,20,23,26,29-decaoxahentriacontan-31-oic acid. The molecular formula about this chemical is C₂₁H₄₂O₁₂ and molecular weight is 486.55.

Physical properties about 3,6,9,12,15,18,21,24,27,30-Decaoxahentriacontanoic acid are: (1)ACD/LogP: -2.83; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -6; (4)ACD/LogD (pH 7.4): -7; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 12; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 29; (12)Polar Surface Area: 129.6Ų; (13)Index of Refraction: 1.458; (14)Molar Refractivity: 118.356 cm³; (15)Molar Volume: 433.427 cm³; (16)Polarizability: 46.92x10^-24cm³; (17)Surface Tension: 39.429 dyne/cm; (18)Enthalpy of Vaporization: 91.741 kJ/mol; (19)Boiling Point: 557.372 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC
(2)InChI: InChI=1/C21H42O12/c1-24-2-3-25-4-5-26-6-7-27-8-9-28-10-11-29-12-13-30-14-15-31-16-17-32-18-19-33-20-21(22)23/h2-20H2,1H3,(H,22,23)
(3)InChIKey: XVVLEAQJQOTYFV-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C21H42O12/c1-24-2-3-25-4-5-26-6-7-27-8-9-28-10-11-29-12-13-30-14-15-31-16-17-32-18-19-33-20-21(22)23/h2-20H2,1H3,(H,22,23)
(5)Std. InChIKey: XVVLEAQJQOTYFV-UHFFFAOYSA-N