ChemSpider 2D Image | (2Z,4E,6E,8E)-3,7-Dimethyl-9-{2,3,6-trimethyl-4-[(~2~H_3_)methyloxy]phenyl}-2,4,6,8-nonatetraenoic acid | C21H23D3O3

(2Z,4E,6E,8E)-3,7-Dimethyl-9-{2,3,6-trimethyl-4-[(2H3)methyloxy]phenyl}-2,4,6,8-nonatetraenoic acid

  • Molecular FormulaC21H23D3O3
  • Average mass329.448 Da
  • Monoisotopic mass329.207031 Da
  • ChemSpider ID58778580

  • Double-bond stereo - Double-bond stereo

    Non-standard isotope - Non-standard isotope

More details:

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

(2Z,4E,6E,8E)-3,7-Dimethyl-9-{2,3,6-trimethyl-4-[(2H3)methyloxy]phenyl}-2,4,6,8-nonatetraenoic acid [ACD/IUPAC Name]
(2Z,4E,6E,8E)-3,7-Dimethyl-9-{2,3,6-trimethyl-4-[(2H3)methyloxy]phenyl}-2,4,6,8-nonatetraensäure [German] [ACD/IUPAC Name]
2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-[2,3,6-trimethyl-4-(methyl-d3-oxy)phenyl]-, (2Z,4E,6E,8E)- [ACD/Index Name]
Acide (2Z,4E,6E,8E)-3,7-diméthyl-9-{2,3,6-triméthyl-4-[(2H3)méthyloxy]phényl}-2,4,6,8-nonatétraénoïque [French] [ACD/IUPAC Name]
1185241-03-5 [RN]
13-CIS-ACITRETIN-D3
MFCD09839866

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

Density: 1.1±0.1 g/cm3
Boiling Point: 521.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 180.3±20.3 °C
Index of Refraction: 1.570
Molar Refractivity: 101.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1050.11
ACD/KOC (pH 5.5): 2960.23
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 16.76
ACD/KOC (pH 7.4): 47.24
Polar Surface Area: 47 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 310.4±3.0 cm3

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