ChemSpider 2D Image | 2-[(2E,7E)-3,7-Dimethyl-9-(2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl)-2,7-nonadien-1-yl]-1,4-benzenediol | C31H46O2

2-[(2E,7E)-3,7-Dimethyl-9-(2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl)-2,7-nonadien-1-yl]-1,4-benzenediol

  • Molecular FormulaC31H46O2
  • Average mass450.696 Da
  • Monoisotopic mass450.349792 Da
  • ChemSpider ID24701610
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

1,4-Benzenediol, 2-[(2E,7E)-3,7-dimethyl-9-(1,4,4a,5,6,7,8,8a-octahydro-2,5,5,8a-tetramethyl-1-naphthalenyl)-2,7-nonadien-1-yl]- [ACD/Index Name]
2-[(2E,7E)-3,7-Diméthyl-9-(2,5,5,8a-tétraméthyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphtalényl)-2,7-nonadién-1-yl]-1,4-benzènediol [French] [ACD/IUPAC Name]
2-[(2E,7E)-3,7-Dimethyl-9-(2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl)-2,7-nonadien-1-yl]-1,4-benzenediol [ACD/IUPAC Name]
2-[(2E,7E)-3,7-Dimethyl-9-(2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalinyl)-2,7-nonadien-1-yl]-1,4-benzoldiol [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 578.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 236.4±21.4 °C
Index of Refraction: 1.536
Molar Refractivity: 141.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 11.34
ACD/LogD (pH 5.5): 10.26
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 9136536.00
ACD/LogD (pH 7.4): 10.26
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 9128404.00
Polar Surface Area: 40 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 453.4±3.0 cm3

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