ChemSpider 2D Image | 2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a | C39H48N4O4

2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a

  • Molecular FormulaC39H48N4O4
  • Average mass636.823 Da
  • Monoisotopic mass636.367554 Da
  • ChemSpider ID4589621
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a [Wiki]
3-{(3S,4S)-14-Ethyl-9-[1-(hexyloxy)ethyl]-4,8,13,18-tetramethyl-20-oxo-24,25-dihydro-3-phorbinyl}propanoic acid [ACD/IUPAC Name]
3-{(3S,4S)-14-Ethyl-9-[1-(hexyloxy)ethyl]-4,8,13,18-tetramethyl-20-oxo-24,25-dihydro-3-phorbinyl}propansäure [German] [ACD/IUPAC Name]
3-Phorbinepropanoic acid, 14-ethyl-9-[1-(hexyloxy)ethyl]-24,25-dihydro-4,8,13,18-tetramethyl-20-oxo-, (3S,4S)- [ACD/Index Name]
149402-51-7 [RN]
14-Ethyl-9-(1-(hexyloxy)ethyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid
3-Phorbinepropanoic acid, 14-ethyl-9-(1-(hexyloxy)ethyl)-4,8,13,18-tetramethyl-20-oxo-

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 980.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.8±3.0 kJ/mol
Flash Point: 547.0±34.3 °C
Index of Refraction: 1.620
Molar Refractivity: 179.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 8.75
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 121 Å2
Polarizability: 71.2±0.5 10-24cm3
Surface Tension: 63.4±5.0 dyne/cm
Molar Volume: 510.8±5.0 cm3

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