Found 1 result

Search term: PBPJOIVAEQBLNV-BUHQSOCUSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (1S,5R)-6,6-Dimethyl-4-[(E)-2-(3-pyridinyl)vinyl]bicyclo[3.1.1]hept-3-en-2-one | C16H17NO

(1S,5R)-6,6-Dimethyl-4-[(E)-2-(3-pyridinyl)vinyl]bicyclo[3.1.1]hept-3-en-2-one

  • Molecular FormulaC16H17NO
  • Average mass239.312 Da
  • Monoisotopic mass239.131012 Da
  • ChemSpider ID30833293

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,5R)-6,6-Dimethyl-4-[(E)-2-(3-pyridinyl)vinyl]bicyclo[3.1.1]hept-3-en-2-on [German] [ACD/IUPAC Name]
(1S,5R)-6,6-Dimethyl-4-[(E)-2-(3-pyridinyl)vinyl]bicyclo[3.1.1]hept-3-en-2-one [ACD/IUPAC Name]
(1S,5R)-6,6-Diméthyl-4-[(E)-2-(3-pyridinyl)vinyl]bicyclo[3.1.1]hept-3-én-2-one [French] [ACD/IUPAC Name]
Bicyclo[3.1.1]hept-3-en-2-one, 6,6-dimethyl-4-[(E)-2-(3-pyridinyl)ethenyl]-, (1S,5R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 391.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 197.6±29.5 °C
Index of Refraction: 1.659
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 51.58
ACD/KOC (pH 5.5): 489.22
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.86
ACD/KOC (pH 7.4): 909.32
Polar Surface Area: 30 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 202.8±3.0 cm3

Click to predict properties on the Chemicalize site


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