ChemSpider 2D Image | 4-ketodeepoxyneoxanthin | C40H54O4

4-ketodeepoxyneoxanthin

  • Molecular FormulaC40H54O4
  • Average mass598.854 Da
  • Monoisotopic mass598.402222 Da
  • ChemSpider ID27024716
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3S,3'S,5'R,6'R,8'R)-3,3',5'-Trihydroxy-6',7'-didehydro-5',6'-dihydro-β,β-caroten-4-one [ACD/IUPAC Name]
(3S,3'S,5'R,6'R,8'R)-3,3',5'-Trihydroxy-6',7'-didéhydro-5',6'-dihydro-β,β-carotén-4-one [French] [ACD/IUPAC Name]
(3S,3'S,5'R,6'R,8'R)-3,3',5'-Trihydroxy-6',7'-didehydro-5',6'-dihydro-β,β-carotin-4-on [German] [ACD/IUPAC Name]
4-ketodeepoxyneoxanthin
β,β-Caroten-4-one, 6',7'-didehydro-5',6'-dihydro-3,3',5'-trihydroxy-, (3S,3'S,5'R,6'R,8'R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 767.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.4±6.0 kJ/mol
Flash Point: 431.8±29.4 °C
Index of Refraction: 1.570
Molar Refractivity: 185.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 8.48
ACD/LogD (pH 5.5): 7.54
ACD/BCF (pH 5.5): 317840.47
ACD/KOC (pH 5.5): 302033.31
ACD/LogD (pH 7.4): 7.54
ACD/BCF (pH 7.4): 317838.72
ACD/KOC (pH 7.4): 302031.66
Polar Surface Area: 78 Å2
Polarizability: 73.5±0.5 10-24cm3
Surface Tension: 40.4±5.0 dyne/cm
Molar Volume: 565.4±5.0 cm3

Click to predict properties on the Chemicalize site


Feedback Form