ChemSpider 2D Image | [4-(3-{4-[(2R)-2-Hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]acetic acid | C27H38O5

[4-(3-{4-[(2R)-2-Hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]acetic acid

  • Molecular FormulaC27H38O5
  • Average mass442.588 Da
  • Monoisotopic mass442.271912 Da
  • ChemSpider ID26326677

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[4-(3-{4-[(2R)-2-Hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]acetic acid [ACD/IUPAC Name]
[4-(3-{4-[(2R)-2-Hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]essigsäure [German] [ACD/IUPAC Name]
{4-[3-(4-{[(2r)-2-Hydroxy-3,3-Dimethylbutyl]oxy}-3-Methylphenyl)pentan-3-Yl]-2-Methylphenoxy}acetic Acid
Acetic acid, 2-[4-[1-ethyl-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]propyl]-2-methylphenoxy]- [ACD/Index Name]
Acide [4-(3-{4-[(2R)-2-hydroxy-3,3-diméthylbutoxy]-3-méthylphényl}-3-pentanyl)-2-méthylphénoxy]acétique [French] [ACD/IUPAC Name]
DS2

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

Density: 1.1±0.1 g/cm3
Boiling Point: 573.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 183.1±23.6 °C
Index of Refraction: 1.538
Molar Refractivity: 127.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 106.94
ACD/KOC (pH 5.5): 228.28
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 4.59
ACD/KOC (pH 7.4): 9.80
Polar Surface Area: 76 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 407.9±3.0 cm3

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