ChemSpider 2D Image | (2S)-2-{4-[(2-Oxocyclopentyl)methyl]phenyl}propanoic acid | C15H18O3

(2S)-2-{4-[(2-Oxocyclopentyl)methyl]phenyl}propanoic acid

  • Molecular FormulaC15H18O3
  • Average mass246.302 Da
  • Monoisotopic mass246.125595 Da
  • ChemSpider ID68794692

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(2S)-2-{4-[(2-Oxocyclopentyl)methyl]phenyl}propanoic acid [ACD/IUPAC Name]
(2S)-2-{4-[(2-Oxocyclopentyl)methyl]phenyl}propansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-{4-[(2-oxocyclopentyl)méthyl]phényl}propanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-methyl-4-[(2-oxocyclopentyl)methyl]-, (αS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 417.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 220.7±18.3 °C
Index of Refraction: 1.568
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 3.25
ACD/KOC (pH 5.5): 38.39
ACD/LogD (pH 7.4): -0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 208.2±3.0 cm3

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