ChemSpider 2D Image | (4S)-5-[4-(3-{4-[(1Z)-3-Ethyl-3-hydroxy-1-penten-1-yl]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]-4-hydroxypentanoic acid | C31H44O5

(4S)-5-[4-(3-{4-[(1Z)-3-Ethyl-3-hydroxy-1-penten-1-yl]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]-4-hydroxypentanoic acid

  • Molecular FormulaC31H44O5
  • Average mass496.678 Da
  • Monoisotopic mass496.318878 Da
  • ChemSpider ID28510648
  • 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

(4S)-5-[4-(3-{4-[(1Z)-3-Ethyl-3-hydroxy-1-penten-1-yl]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]-4-hydroxypentanoic acid [ACD/IUPAC Name]
(4S)-5-[4-(3-{4-[(1Z)-3-Ethyl-3-hydroxy-1-penten-1-yl]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]-4-hydroxypentansäure [German] [ACD/IUPAC Name]
Acide (4S)-5-[4-(3-{4-[(1Z)-3-éthyl-3-hydroxy-1-pentén-1-yl]-3-méthylphényl}-3-pentanyl)-2-méthylphénoxy]-4-hydroxypentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[4-[1-ethyl-1-[4-[(1Z)-3-ethyl-3-hydroxy-1-penten-1-yl]-3-methylphenyl]propyl]-2-methylphenoxy]-4-hydroxy-, (4S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 669.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.3±3.0 kJ/mol
Flash Point: 210.8±25.0 °C
Index of Refraction: 1.561
Molar Refractivity: 147.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.52
ACD/LogD (pH 5.5): 5.69
ACD/BCF (pH 5.5): 6935.63
ACD/KOC (pH 5.5): 9841.08
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 109.36
ACD/KOC (pH 7.4): 155.17
Polar Surface Area: 87 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 455.4±3.0 cm3

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