ChemSpider 2D Image | Pectenolone | C40H52O3

Pectenolone

  • Molecular FormulaC40H52O3
  • Average mass580.839 Da
  • Monoisotopic mass580.391663 Da
  • ChemSpider ID16736342

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,3'R)-3,3'-Dihydroxy-7',8'-didehydro-b,b-caroten-4-one
(3S,3'R)-3,3'-Dihydroxy-7',8'-didehydro-β,β-caroten-4-one [ACD/IUPAC Name]
(3S,3'R)-3,3'-Dihydroxy-7',8'-didéhydro-β,β-carotén-4-one [French] [ACD/IUPAC Name]
(3S,3'R)-3,3'-Dihydroxy-7',8'-didehydro-β,β-carotin-4-on [German] [ACD/IUPAC Name]
16913-24-9 [RN]
Pectenolone
β,β-Caroten-4-one, 7',8'-didehydro-3,3'-dihydroxy-, (3S,3'R)- [ACD/Index Name]
all-trans-Pectenolone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 739.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 123.1±6.0 kJ/mol
Flash Point: 414.8±29.4 °C
Index of Refraction: 1.573
Molar Refractivity: 181.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 10.17
ACD/LogD (pH 5.5): 9.07
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2037677.50
ACD/LogD (pH 7.4): 9.07
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2037666.25
Polar Surface Area: 58 Å2
Polarizability: 72.0±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 551.3±5.0 cm3

Click to predict properties on the Chemicalize site


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