ChemSpider 2D Image | (3'S)-3'-Hydroxy-beta,beta-caroten-4-one | C40H54O2

(3'S)-3'-Hydroxy-β,β-caroten-4-one

  • Molecular FormulaC40H54O2
  • Average mass566.856 Da
  • Monoisotopic mass566.412354 Da
  • ChemSpider ID4450687
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3'S)-3'-Hydroxy-β,β-caroten-4-one [ACD/IUPAC Name]
(3'S)-3'-Hydroxy-β,β-carotén-4-one [French] [ACD/IUPAC Name]
(3'S)-3'-Hydroxy-β,β-carotin-4-on [German] [ACD/IUPAC Name]
17-nonaenyl]-2,4,4-trimethyl-cyclohex-2-enone3-[18-(4-hydroxy-2,6,6-trimethyl-cyclohex-1-enyl)-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15
β,β-Caroten-4-one, 3'-hydroxy-, (3'S)- [ACD/Index Name]
3-[18-(4-HYDROXY-2,6,6-TRIMETHYL-CYCLOHEX-1-ENYL)-3,7,12,16-TETRAMETHYL-OCTADECA-1,3,5,7,9,11,13,15, 17-NONAENYL]-2,4,4-TRIMETHYL-CYCLOHEX-2-ENONE
3-hydroxyechinenone
HEQ

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

Density: 1.0±0.1 g/cm3
Boiling Point: 714.2±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.3±6.0 kJ/mol
Flash Point: 291.7±22.4 °C
Index of Refraction: 1.580
Molar Refractivity: 187.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 11.27
ACD/LogD (pH 5.5): 10.23
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 8798766.00
ACD/LogD (pH 7.4): 10.23
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 8798766.00
Polar Surface Area: 37 Å2
Polarizability: 74.4±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 563.6±3.0 cm3

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