ChemSpider 2D Image | (2R)-3-[4-(3-{4-[(2S)-2-Hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]-1,2-propanediol | C28H42O5

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

  • Molecular FormulaC28H42O5
  • Average mass458.630 Da
  • Monoisotopic mass458.303223 Da
  • ChemSpider ID23323621

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-3-[4-(3-{4-[(2S)-2-Hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]-1,2-propandiol [German] [ACD/IUPAC Name]
(2R)-3-[4-(3-{4-[(2S)-2-Hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]-1,2-propanediol [ACD/IUPAC Name]
(2R)-3-[4-(3-{4-[(2S)-2-Hydroxy-3,3-diméthylbutoxy]-3-méthylphényl}-3-pentanyl)-2-méthylphénoxy]-1,2-propanediol [French] [ACD/IUPAC Name]
(2R)-3-{4-[3-(4-{[(2S)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}propane-1,2-diol
1,2-Propanediol, 3-[4-[1-ethyl-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]propyl]-2-methylphenoxy]-, (2R)- [ACD/Index Name]
(R)-3-(4-(3-(4-((S)-2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl)pentan-3-yl)-2-methylphenoxy)propane-1,2-diol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL272502/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 606.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 320.8±31.5 °C
Index of Refraction: 1.541
Molar Refractivity: 133.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9318.46
ACD/KOC (pH 5.5): 24146.06
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9318.46
ACD/KOC (pH 7.4): 24146.04
Polar Surface Area: 79 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 425.1±3.0 cm3

Click to predict properties on the Chemicalize site


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