ChemSpider 2D Image | (2R,2'R)-3,3'-{1,4-Phenylenebis[(3E)-3-penten-1-yne-1,5-diyloxy-4,1-phenylene]}bis(2-ethoxypropanoic acid) | C38H38O8

(2R,2'R)-3,3'-{1,4-Phenylenebis[(3E)-3-penten-1-yne-1,5-diyloxy-4,1-phenylene]}bis(2-ethoxypropanoic acid)

  • Molecular FormulaC38H38O8
  • Average mass622.703 Da
  • Monoisotopic mass622.256653 Da
  • ChemSpider ID28941995

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,2'R)-3,3'-{1,4-Phenylenbis[(3E)-3-penten-1-in-1,5-diyloxy-4,1-phenylen]}bis(2-ethoxypropansäure) [German] [ACD/IUPAC Name]
(2R,2'R)-3,3'-{1,4-Phenylenebis[(3E)-3-penten-1-yne-1,5-diyloxy-4,1-phenylene]}bis(2-ethoxypropanoic acid) [ACD/IUPAC Name]
Acide (2R,2'R)-3,3'-{1,4-phénylènebis[(3E)-3-pentén-1-yne-1,5-diyloxy-4,1-phénylène]}bis(2-éthoxypropanoïque) [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4,4'-[1,4-phenylenebis[(3E)-3-penten-1-yne-1,5-diyloxy]]bis[α-ethoxy-, (αR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 812.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 123.9±3.0 kJ/mol
Flash Point: 251.7±27.8 °C
Index of Refraction: 1.619
Molar Refractivity: 174.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 2
ACD/LogP: 8.32
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 21.02
ACD/KOC (pH 5.5): 26.40
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 2.13
ACD/KOC (pH 7.4): 2.67
Polar Surface Area: 112 Å2
Polarizability: 69.3±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 498.3±5.0 cm3

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