ChemSpider 2D Image | (3aR,4R,7S)-4-Isopropyl-3,7-dimethyl-3a,3b,4,5,6,7-hexahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-1-one | C15H22O

(3aR,4R,7S)-4-Isopropyl-3,7-dimethyl-3a,3b,4,5,6,7-hexahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-1-one

  • Molecular FormulaC15H22O
  • Average mass218.335 Da
  • Monoisotopic mass218.167068 Da
  • ChemSpider ID57641819

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(3aR,4R,7S)-4-Isopropyl-3,7-dimethyl-3a,3b,4,5,6,7-hexahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-1-one [ACD/IUPAC Name]
(3aR,4R,7S)-4-Isopropyl-3,7-diméthyl-3a,3b,4,5,6,7-hexahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzén-1-one [French] [ACD/IUPAC Name]
(3aR,4R,7S)-4-Isopropyl-3,7-dimethyl-3a,3b,4,5,6,7-hexahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzol-1-on [German] [ACD/IUPAC Name]
1H-Cyclopenta[1,3]cyclopropa[1,2]benzen-1-one, 3a,3b,4,5,6,7-hexahydro-3,7-dimethyl-4-(1-methylethyl)-, (3aR,4R,7S)- [ACD/Index Name]
369380-51-8 [RN]
cubebenone

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

Density: 1.0±0.1 g/cm3
Boiling Point: 315.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 138.5±9.5 °C
Index of Refraction: 1.522
Molar Refractivity: 65.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 687.51
ACD/KOC (pH 5.5): 3737.01
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 687.51
ACD/KOC (pH 7.4): 3737.01
Polar Surface Area: 17 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 34.6±5.0 dyne/cm
Molar Volume: 213.4±5.0 cm3

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