ChemSpider 2D Image | (2R)-1-(Decanoyloxy)-3-(phosphonooxy)-2-propanyl 12-methyltridecanoate | C27H53O8P

(2R)-1-(Decanoyloxy)-3-(phosphonooxy)-2-propanyl 12-methyltridecanoate

  • Molecular FormulaC27H53O8P
  • Average mass536.679 Da
  • Monoisotopic mass536.347778 Da
  • ChemSpider ID74877351

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R)-1-(Decanoyloxy)-3-(phosphonooxy)-2-propanyl 12-methyltridecanoate [ACD/IUPAC Name]
(2R)-1-(Decanoyloxy)-3-(phosphonooxy)-2-propanyl-12-methyltridecanoat [German] [ACD/IUPAC Name]
12-Méthyltridécanoate de (2R)-1-(decanoyloxy)-3-(phosphonooxy)-2-propanyle [French] [ACD/IUPAC Name]
Tridecanoic acid, 12-methyl-, (1R)-2-[(1-oxodecyl)oxy]-1-[(phosphonooxy)methyl]ethyl ester [ACD/Index Name]
(2R)-3-(decanoyloxy)-2-[(12-methyltridecanoyl)oxy]propoxyphosphonic acid
[(2R)-3-(decanoyloxy)-2-[(12-methyltridecanoyl)oxy]propoxy]phosphonic acid
PA(10:0/i-14:0)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 625.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 101.0±6.0 kJ/mol
Flash Point: 331.9±34.3 °C
Index of Refraction: 1.473
Molar Refractivity: 142.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 2
ACD/LogP: 9.24
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 283.55
ACD/KOC (pH 5.5): 218.84
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 33.36
ACD/KOC (pH 7.4): 25.75
Polar Surface Area: 129 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 507.5±3.0 cm3

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