ChemSpider 2D Image | (2S)-2-[(2S,3E)-1-{[(1S)-1-Carboxy-2-cyclohexylethyl]amino}-1,11-dioxo-3-octadecen-2-yl]-2-hydroxysuccinic acid | C31H51NO9

(2S)-2-[(2S,3E)-1-{[(1S)-1-Carboxy-2-cyclohexylethyl]amino}-1,11-dioxo-3-octadecen-2-yl]-2-hydroxysuccinic acid

  • Molecular FormulaC31H51NO9
  • Average mass581.738 Da
  • Monoisotopic mass581.356384 Da
  • ChemSpider ID29394854

  • 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

(2S)-2-[(2S,3E)-1-{[(1S)-1-Carboxy-2-cyclohexylethyl]amino}-1,11-dioxo-3-octadecen-2-yl]-2-hydroxybernsteinsäure [German] [ACD/IUPAC Name]
(2S)-2-[(2S,3E)-1-{[(1S)-1-Carboxy-2-cyclohexylethyl]amino}-1,11-dioxo-3-octadecen-2-yl]-2-hydroxysuccinic acid [ACD/IUPAC Name]
Acide (2S)-2-[(2S,3E)-1-{[(1S)-1-carboxy-2-cyclohexyléthyl]amino}-1,11-dioxo-3-octadécén-2-yl]-2-hydroxysuccinique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 807.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.7±6.0 kJ/mol
Flash Point: 442.1±34.3 °C
Index of Refraction: 1.522
Molar Refractivity: 153.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 4
ACD/LogP: 7.15
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 178 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 502.5±3.0 cm3

Click to predict properties on the Chemicalize site


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