ChemSpider 2D Image | (3S,4S)-4-[(2E,4E,6R)-6-Carboxy-2,4-heptadien-2-yl]-3-(carboxymethyl)-L-proline | C15H21NO6

(3S,4S)-4-[(2E,4E,6R)-6-Carboxy-2,4-heptadien-2-yl]-3-(carboxymethyl)-L-proline

  • Molecular FormulaC15H21NO6
  • Average mass311.330 Da
  • Monoisotopic mass311.136902 Da
  • ChemSpider ID23341884

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,4S)-4-[(2E,4E,6R)-6-Carboxy-2,4-heptadien-2-yl]-3-(carboxymethyl)-L-prolin [German] [ACD/IUPAC Name]
(3S,4S)-4-[(2E,4E,6R)-6-Carboxy-2,4-heptadien-2-yl]-3-(carboxymethyl)-L-proline [ACD/IUPAC Name]
(3S,4S)-4-[(2E,4E,6R)-6-Carboxy-2,4-heptadién-2-yl]-3-(carboxyméthyl)-L-proline [French] [ACD/IUPAC Name]
L-Proline, 3-(carboxymethyl)-4-[(1E,3E,5R)-5-carboxy-1-methyl-1,3-hexadien-1-yl]-, (3S,4S)- [ACD/Index Name]
(3S,4S)-4-[(2E,4E,6R)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)-L-proline
CHEMBL482097
Domoic acid
domoric acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 607.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 98.5±6.0 kJ/mol
Flash Point: 321.0±31.5 °C
Index of Refraction: 1.545
Molar Refractivity: 77.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): -3.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 244.4±3.0 cm3

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