ChemSpider 2D Image | (4S)-4-Hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]pentanoic acid | C31H46O5

(4S)-4-Hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]pentanoic acid

  • Molecular FormulaC31H46O5
  • Average mass498.694 Da
  • Monoisotopic mass498.334534 Da
  • ChemSpider ID26326679

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S)-4-Hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]pentanoic acid [ACD/IUPAC Name]
(4S)-4-Hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]pentansäure [German] [ACD/IUPAC Name]
(4s)-4-Hydroxy-5-[4-(3-{4-[(3s)-3-Hydroxy-4,4-Dimethylpentyl]-3-Methylphenyl}pentan-3-Yl)-2-Methylphenoxy]pentanoic Acid
Acide (4S)-4-hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-diméthylpentyl]-3-méthylphényl}-3-pentanyl)-2-méthylphénoxy]pentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[4-[1-ethyl-1-[4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]propyl]-2-methylphenoxy]-4-hydroxy-, (4S)- [ACD/Index Name]
DS6

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

Density: 1.1±0.1 g/cm3
Boiling Point: 661.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 206.9±25.0 °C
Index of Refraction: 1.541
Molar Refractivity: 145.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.52
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 8184.49
ACD/KOC (pH 5.5): 11080.09
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 129.04
ACD/KOC (pH 7.4): 174.70
Polar Surface Area: 87 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 464.1±3.0 cm3

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