ChemSpider 2D Image | 1-Methyl-2-oxo-3-cyclohexen-1-yl (2Z)-{(1R,3aR,7aR)-1-[(2R)-5,6-dimethyl-2-heptanyl]-7a-methyl-5-oxooctahydro-4H-inden-4-ylidene}acetate | C28H42O4

1-Methyl-2-oxo-3-cyclohexen-1-yl (2Z)-{(1R,3aR,7aR)-1-[(2R)-5,6-dimethyl-2-heptanyl]-7a-methyl-5-oxooctahydro-4H-inden-4-ylidene}acetate

  • Molecular FormulaC28H42O4
  • Average mass442.631 Da
  • Monoisotopic mass442.308319 Da
  • ChemSpider ID78445340

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 6 defined stereocentres

More details:

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

(2Z)-{(1R,3aR,7aR)-1-[(2R)-5,6-Diméthyl-2-heptanyl]-7a-méthyl-5-oxooctahydro-4H-indén-4-ylidène}acétate de 1-méthyl-2-oxo-3-cyclohexén-1-yle [French] [ACD/IUPAC Name]
1-Methyl-2-oxo-3-cyclohexen-1-yl (2Z)-{(1R,3aR,7aR)-1-[(2R)-5,6-dimethyl-2-heptanyl]-7a-methyl-5-oxooctahydro-4H-inden-4-ylidene}acetate [ACD/IUPAC Name]
1-Methyl-2-oxo-3-cyclohexen-1-yl-(2Z)-{(1R,3aR,7aR)-1-[(2R)-5,6-dimethyl-2-heptanyl]-7a-methyl-5-oxooctahydro-4H-inden-4-yliden}acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[(1R,3aR,7aR)-octahydro-7a-methyl-5-oxo-1-[(1R)-1,4,5-trimethylhexyl]-4H-inden-4-ylidene]-, 1-methyl-2-oxo-3-cyclohexen-1-yl ester, (2Z)- [ACD/Index Name]
Chaxine E

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

Density: 1.1±0.1 g/cm3
Boiling Point: 543.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 228.9±30.2 °C
Index of Refraction: 1.521
Molar Refractivity: 127.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14759.16
ACD/KOC (pH 5.5): 33558.47
ACD/LogD (pH 7.4): 5.79
ACD/BCF (pH 7.4): 14759.16
ACD/KOC (pH 7.4): 33558.47
Polar Surface Area: 60 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 40.4±5.0 dyne/cm
Molar Volume: 417.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement