ChemSpider 2D Image | 3,8-dioxooct-5-enoyl-CoA | C29H44N7O19P3S

3,8-dioxooct-5-enoyl-CoA

  • Molecular FormulaC29H44N7O19P3S
  • Average mass919.681 Da
  • Monoisotopic mass919.162537 Da
  • ChemSpider ID65322901

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3,8-dioxooct-5-enoyl-CoA
5'-O-[{[{[(3R,4Z)-4-({(3Z)-3-[(2-{[(5E)-3,8-Dioxo-5-octenoyl]sulfanyl}ethyl)imino]-3-hydroxypropyl}imino)-3,4-dihydroxy-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosin3'-(di hydrogenphosphat) [German] [ACD/IUPAC Name]
5'-O-[{[{[(3R,4Z)-4-({(3Z)-3-[(2-{[(5E)-3,8-Dioxo-5-octenoyl]sulfanyl}ethyl)imino]-3-hydroxypropyl}imino)-3,4-dihydroxy-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-( dihydrogen phosphate) [ACD/IUPAC Name]
5'-O-[{[{[(3R,4Z)-4-({(3Z)-3-[(2-{[(5E)-3,8-Dioxo-5-octenoyl]sulfanyl}éthyl)imino]-3-hydroxypropyl}imino)-3,4-dihydroxy-2,2-diméthylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adénosine-3'-( dihydrogène phosphate) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[[(3R,4Z)-3,4-dihydroxy-4-[[(3Z)-3-hydroxy-3-[[2-[[(5E)-1,3,8-trioxo-5-octen-1-yl]thio]ethyl]imino]propyl]imino]-2,2-dimethylbutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'- (dihydrogen phosphate) [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1202.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 186.9±3.0 kJ/mol
Flash Point: 680.9±37.1 °C
Index of Refraction: 1.688
Molar Refractivity: 197.1±0.5 cm3
#H bond acceptors: 26
#H bond donors: 10
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: -2.07
ACD/LogD (pH 5.5): -9.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 459 Å2
Polarizability: 78.1±0.5 10-24cm3
Surface Tension: 90.0±7.0 dyne/cm
Molar Volume: 516.6±7.0 cm3

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