ChemSpider 2D Image | (2Z,4E)-5-[3-(Dodecylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid | C27H44O4S

(2Z,4E)-5-[3-(Dodecylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid

  • Molecular FormulaC27H44O4S
  • Average mass464.701 Da
  • Monoisotopic mass464.296021 Da
  • ChemSpider ID65324087

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,4E)-5-[3-(Dodecylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid [ACD/IUPAC Name]
(2Z,4E)-5-[3-(Dodecylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadiensäure [German] [ACD/IUPAC Name]
2,4-Pentadienoic acid, 5-[3-(dodecylthio)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-, (2Z,4E)- [ACD/Index Name]
Acide (2Z,4E)-5-[3-(dodécylsulfanyl)-1-hydroxy-2,6,6-triméthyl-4-oxo-2-cyclohexén-1-yl]-3-méthyl-2,4-pentadiénoïque [French] [ACD/IUPAC Name]
AS12

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

Density: 1.1±0.1 g/cm3
Boiling Point: 625.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.2±6.0 kJ/mol
Flash Point: 332.2±31.5 °C
Index of Refraction: 1.535
Molar Refractivity: 135.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 8.45
ACD/LogD (pH 5.5): 7.14
ACD/BCF (pH 5.5): 102203.59
ACD/KOC (pH 5.5): 79643.13
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 1639.68
ACD/KOC (pH 7.4): 1277.74
Polar Surface Area: 100 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 434.6±5.0 cm3

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