ChemSpider 2D Image | 3-[(2S,3R,5S)-1-Isobutyryl-3-[(methoxymethoxy)methyl]-2-methyl-5-(3-methyl-2-buten-1-yl)-2-(4-methyl-3-penten-1-yl)-6-oxocyclohexyl]propanal | C28H46O5

3-[(2S,3R,5S)-1-Isobutyryl-3-[(methoxymethoxy)methyl]-2-methyl-5-(3-methyl-2-buten-1-yl)-2-(4-methyl-3-penten-1-yl)-6-oxocyclohexyl]propanal

  • Molecular FormulaC28H46O5
  • Average mass462.662 Da
  • Monoisotopic mass462.334534 Da
  • ChemSpider ID25939682

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-[(2S,3R,5S)-1-Isobutyryl-3-[(methoxymethoxy)methyl]-2-methyl-5-(3-methyl-2-buten-1-yl)-2-(4-methyl-3-penten-1-yl)-6-oxocyclohexyl]propanal [ACD/IUPAC Name]
3-[(2S,3R,5S)-1-Isobutyryl-3-[(methoxymethoxy)methyl]-2-methyl-5-(3-methyl-2-buten-1-yl)-2-(4-methyl-3-penten-1-yl)-6-oxocyclohexyl]propanal [German] [ACD/IUPAC Name]
3-[(2S,3R,5S)-1-Isobutyryl-3-[(méthoxyméthoxy)méthyl]-2-méthyl-5-(3-méthyl-2-butén-1-yl)-2-(4-méthyl-3-pentén-1-yl)-6-oxocyclohexyl]propanal [French] [ACD/IUPAC Name]
Cyclohexanepropanal, 3-[(methoxymethoxy)methyl]-2-methyl-5-(3-methyl-2-buten-1-yl)-1-(2-methyl-1-oxopropyl)-2-(4-methyl-3-penten-1-yl)-6-oxo-, (2S,3R,5S)- [ACD/Index Name]
3-((1S,2S,3R,5S)-1-isobutyryl-3-((methoxymethoxy)methyl)-2-methyl-5-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-6-oxocyclohexyl)propanal
MFCD18800499 [MDL number]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 536.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 223.0±27.4 °C
Index of Refraction: 1.467
Molar Refractivity: 133.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21549.35
ACD/KOC (pH 5.5): 44000.53
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21549.35
ACD/KOC (pH 7.4): 44000.53
Polar Surface Area: 70 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 480.2±3.0 cm3

Click to predict properties on the Chemicalize site


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