ChemSpider 2D Image | 1-[(1S,2R,6S)-6-Bromo-2-(3-hydroxy-3-methyl-4-penten-1-yl)-1-methyl-3-methylenecyclohexyl]-4-methyl-3-pentanone | C20H33BrO2

1-[(1S,2R,6S)-6-Bromo-2-(3-hydroxy-3-methyl-4-penten-1-yl)-1-methyl-3-methylenecyclohexyl]-4-methyl-3-pentanone

  • Molecular FormulaC20H33BrO2
  • Average mass385.379 Da
  • Monoisotopic mass384.166382 Da
  • ChemSpider ID35516850

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

1-[(1S,2R,6S)-6-Brom-2-(3-hydroxy-3-methyl-4-penten-1-yl)-1-methyl-3-methylencyclohexyl]-4-methyl-3-pentanon [German] [ACD/IUPAC Name]
1-[(1S,2R,6S)-6-Bromo-2-(3-hydroxy-3-methyl-4-penten-1-yl)-1-methyl-3-methylenecyclohexyl]-4-methyl-3-pentanone [ACD/IUPAC Name]
1-[(1S,2R,6S)-6-Bromo-2-(3-hydroxy-3-méthyl-4-pentén-1-yl)-1-méthyl-3-méthylènecyclohexyl]-4-méthyl-3-pentanone [French] [ACD/IUPAC Name]
3-Pentanone, 1-[(1S,2R,6S)-6-bromo-2-(3-hydroxy-3-methyl-4-penten-1-yl)-1-methyl-3-methylenecyclohexyl]-4-methyl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 442.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±6.0 kJ/mol
Flash Point: 221.2±25.9 °C
Index of Refraction: 1.508
Molar Refractivity: 101.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2822.34
ACD/KOC (pH 5.5): 10269.31
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2822.34
ACD/KOC (pH 7.4): 10269.31
Polar Surface Area: 37 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 37.1±5.0 dyne/cm
Molar Volume: 339.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement