ChemSpider 2D Image | (4E)-4-{(1R,2R,3S,6R)-2-[(3S)-3-Cyclohexyl-3-hydroxy-1-propyn-1-yl]-3-hydroxybicyclo[4.2.0]oct-7-ylidene}butanoic acid | C21H30O4

(4E)-4-{(1R,2R,3S,6R)-2-[(3S)-3-Cyclohexyl-3-hydroxy-1-propyn-1-yl]-3-hydroxybicyclo[4.2.0]oct-7-ylidene}butanoic acid

  • Molecular FormulaC21H30O4
  • Average mass346.461 Da
  • Monoisotopic mass346.214417 Da
  • ChemSpider ID68026881

  • 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

(4E)-4-{(1R,2R,3S,6R)-2-[(3S)-3-Cyclohexyl-3-hydroxy-1-propin-1-yl]-3-hydroxybicyclo[4.2.0]oct-7-yliden}butansäure [German] [ACD/IUPAC Name]
(4E)-4-{(1R,2R,3S,6R)-2-[(3S)-3-Cyclohexyl-3-hydroxy-1-propyn-1-yl]-3-hydroxybicyclo[4.2.0]oct-7-ylidene}butanoic acid [ACD/IUPAC Name]
Acide (4E)-4-{(1R,2R,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxy-1-propyn-1-yl]-3-hydroxybicyclo[4.2.0]oct-7-ylidène}butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(1R,2R,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxy-1-propyn-1-yl]-3-hydroxybicyclo[4.2.0]oct-7-ylidene]-, (4E)- [ACD/Index Name]
105880-66-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 570.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.3±6.0 kJ/mol
Flash Point: 312.9±26.6 °C
Index of Refraction: 1.580
Molar Refractivity: 95.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 20.56
ACD/KOC (pH 5.5): 162.31
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.55
Polar Surface Area: 78 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 286.6±5.0 cm3

Click to predict properties on the Chemicalize site


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