ChemSpider 2D Image | (2S)-3-[4-(3-{4-[(2R)-2-Hydroxy-3,3-dimethylbutoxy]phenyl}-3-pentanyl)phenoxy]-1,2-propanediol | C26H38O5

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

  • Molecular FormulaC26H38O5
  • Average mass430.577 Da
  • Monoisotopic mass430.271912 Da
  • ChemSpider ID35034155

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-3-[4-(3-{4-[(2R)-2-Hydroxy-3,3-dimethylbutoxy]phenyl}-3-pentanyl)phenoxy]-1,2-propandiol [German] [ACD/IUPAC Name]
(2S)-3-[4-(3-{4-[(2R)-2-Hydroxy-3,3-dimethylbutoxy]phenyl}-3-pentanyl)phenoxy]-1,2-propanediol [ACD/IUPAC Name]
(2S)-3-[4-(3-{4-[(2R)-2-Hydroxy-3,3-diméthylbutoxy]phényl}-3-pentanyl)phénoxy]-1,2-propanediol [French] [ACD/IUPAC Name]
(2s)-3-{4-[3-(4-{[(2r)-2-Hydroxy-3,3-Dimethylbutyl]oxy}phenyl)pentan-3-Yl]phenoxy}propane-1,2-Diol
1,2-Propanediol, 3-[4-[1-ethyl-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]phenyl]propyl]phenoxy]-, (2S)- [ACD/Index Name]
O11

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

Density: 1.1±0.1 g/cm3
Boiling Point: 597.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 315.2±30.1 °C
Index of Refraction: 1.544
Molar Refractivity: 123.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1718.01
ACD/KOC (pH 5.5): 7198.27
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1718.00
ACD/KOC (pH 7.4): 7198.26
Polar Surface Area: 79 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 392.6±3.0 cm3

Click to predict properties on the Chemicalize site


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