ChemSpider 2D Image | (2S)-3-[4-(4-{4-[(2R)-2-Hydroxy-3,3-dimethylbutoxy]phenyl}-4-heptanyl)phenoxy]-1,2-propanediol | C28H42O5

(2S)-3-[4-(4-{4-[(2R)-2-Hydroxy-3,3-dimethylbutoxy]phenyl}-4-heptanyl)phenoxy]-1,2-propanediol

  • Molecular FormulaC28H42O5
  • Average mass458.630 Da
  • Monoisotopic mass458.303223 Da
  • ChemSpider ID35034538

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-3-[4-(4-{4-[(2R)-2-Hydroxy-3,3-dimethylbutoxy]phenyl}-4-heptanyl)phenoxy]-1,2-propandiol [German] [ACD/IUPAC Name]
(2S)-3-[4-(4-{4-[(2R)-2-Hydroxy-3,3-dimethylbutoxy]phenyl}-4-heptanyl)phenoxy]-1,2-propanediol [ACD/IUPAC Name]
(2S)-3-[4-(4-{4-[(2R)-2-Hydroxy-3,3-diméthylbutoxy]phényl}-4-heptanyl)phénoxy]-1,2-propanediol [French] [ACD/IUPAC Name]
(2s)-3-{4-[4-(4-{[(2r)-2-Hydroxy-3,3-Dimethylbutyl]oxy}phenyl)heptan-4-Yl]phenoxy}propane-1,2-Diol
1,2-Propanediol, 3-[4-[1-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]phenyl]-1-propylbutyl]phenoxy]-, (2S)- [ACD/Index Name]
W12

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

Density: 1.1±0.1 g/cm3
Boiling Point: 616.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 326.8±31.5 °C
Index of Refraction: 1.538
Molar Refractivity: 133.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8605.09
ACD/KOC (pH 5.5): 22808.04
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8605.08
ACD/KOC (pH 7.4): 22808.02
Polar Surface Area: 79 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 425.6±3.0 cm3

Click to predict properties on the Chemicalize site


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