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Search term: 113380994 (Found by CSID)
ChemSpider 2D Image | (2E)-4-Hydroxy-8-oxo-8-{[(2R)-1-(palmitoyloxy)-3-(phosphonooxy)-2-propanyl]oxy}-2-octenoic acid | C27H49O11P

(2E)-4-Hydroxy-8-oxo-8-{[(2R)-1-(palmitoyloxy)-3-(phosphonooxy)-2-propanyl]oxy}-2-octenoic acid

  • Molecular FormulaC27H49O11P
  • Average mass580.645 Da
  • Monoisotopic mass580.301270 Da
  • ChemSpider ID113380994

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(2E)-4-Hydroxy-8-oxo-8-{[(2R)-1-(palmitoyloxy)-3-(phosphonooxy)-2-propanyl]oxy}-2-octenoic acid [ACD/IUPAC Name]
(2E)-4-Hydroxy-8-oxo-8-{[(2R)-1-(palmitoyloxy)-3-(phosphonooxy)-2-propanyl]oxy}-2-octensäure [German] [ACD/IUPAC Name]
2-Octenedioic acid, 4-hydroxy-, 8-[(1R)-2-[(1-oxohexadecyl)oxy]-1-[(phosphonooxy)methyl]ethyl] ester, (2E)- [ACD/Index Name]
Acide (2E)-4-hydroxy-8-oxo-8-{[(2R)-1-(palmitoyloxy)-3-(phosphonooxy)-2-propanyl]oxy}-2-octénoïque [French] [ACD/IUPAC Name]
1-hexadecanoyl-2-(5-hydroxy-7-carboxy-6E-heptenoyl)-sn-glycero-3-phosphate
1-palmitoyl-2-(5-hydroxy-7-carboxy-6E-heptenoyl)-sn-glycero-3-phosphate
PHODiA-PA

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

Density: 1.2±0.1 g/cm3
Boiling Point: 729.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.6±6.0 kJ/mol
Flash Point: 395.1±35.7 °C
Index of Refraction: 1.502
Molar Refractivity: 145.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 3
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 187 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 493.2±3.0 cm3

Click to predict properties on the Chemicalize site


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