ChemSpider 2D Image | {(3E,6E,9E,12R,14R)-12-Hydroxy-14-[(2R)-2-hydroxyundecyl]-10-methyl-2-oxooxacyclotetradeca-3,6,9-trien-4-yl}acetic acid | C27H44O6

{(3E,6E,9E,12R,14R)-12-Hydroxy-14-[(2R)-2-hydroxyundecyl]-10-methyl-2-oxooxacyclotetradeca-3,6,9-trien-4-yl}acetic acid

  • Molecular FormulaC27H44O6
  • Average mass464.635 Da
  • Monoisotopic mass464.313782 Da
  • ChemSpider ID114779212

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

{(3E,6E,9E,12R,14R)-12-Hydroxy-14-[(2R)-2-hydroxyundecyl]-10-methyl-2-oxooxacyclotetradeca-3,6,9-trien-4-yl}acetic acid [ACD/IUPAC Name]
{(3E,6E,9E,12R,14R)-12-Hydroxy-14-[(2R)-2-hydroxyundecyl]-10-methyl-2-oxooxacyclotetradeca-3,6,9-trien-4-yl}essigsäure [German] [ACD/IUPAC Name]
Acide {(3E,6E,9E,12R,14R)-12-hydroxy-14-[(2R)-2-hydroxyundécyl]-10-méthyl-2-oxooxacyclotétradéca-3,6,9-trién-4-yl}acétique [French] [ACD/IUPAC Name]
Oxacyclotetradeca-3,6,9-triene-4-acetic acid, 12-hydroxy-14-[(2R)-2-hydroxyundecyl]-10-methyl-2-oxo-, (3E,6E,9E,12R,14R)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 659.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.1±6.0 kJ/mol
Flash Point: 211.9±25.0 °C
Index of Refraction: 1.497
Molar Refractivity: 130.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 2289.19
ACD/KOC (pH 5.5): 4525.17
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 36.03
ACD/KOC (pH 7.4): 71.21
Polar Surface Area: 104 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 445.0±3.0 cm3

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