ChemSpider 2D Image | (1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID | C14H19NO4

(1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID

  • Molecular FormulaC14H19NO4
  • Average mass265.305 Da
  • Monoisotopic mass265.131409 Da
  • ChemSpider ID26325636

  • 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

(1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID
(1R,4S,7aS)-4-Methoxy-1-[(2E)-1-oxo-2-buten-2-yl]-2,4,5,6,7,7a-hexahydro-1H-isoindol-3-carbonsäure [German] [ACD/IUPAC Name]
(1R,4S,7aS)-4-Methoxy-1-[(2E)-1-oxo-2-buten-2-yl]-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid [ACD/IUPAC Name]
1H-Isoindole-3-carboxylic acid, 1-[(1E)-1-formyl-1-propen-1-yl]-2,4,5,6,7,7a-hexahydro-4-methoxy-, (1R,4S,7aS)- [ACD/Index Name]
Acide (1R,4S,7aS)-4-méthoxy-1-[(2E)-1-oxo-2-butén-2-yl]-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylique [French] [ACD/IUPAC Name]
(1R,4S,7aS)-4-methoxy-1-[(2E)-1-oxobut-2-en-2-yl]-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid
(3R,3aS,7S)-7-methoxy-3-[(2E)-1-oxobut-2-en-2-yl]-3,3a,4,5,6,7-hexahydro-2H-isoindole-1-carboxylic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 492.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 83.1±6.0 kJ/mol
Flash Point: 251.4±28.7 °C
Index of Refraction: 1.555
Molar Refractivity: 69.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): -0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.37
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.13
Polar Surface Area: 76 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 215.7±5.0 cm3

Click to predict properties on the Chemicalize site


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