ChemSpider 2D Image | 3,4,5-Trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methyl-2-buten-1-yl)-2,5-cyclohexadien-1-one | C21H30O5

3,4,5-Trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methyl-2-buten-1-yl)-2,5-cyclohexadien-1-one

  • Molecular FormulaC21H30O5
  • Average mass362.460 Da
  • Monoisotopic mass362.209320 Da
  • ChemSpider ID35013701

More details:

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

2,5-Cyclohexadien-1-one, 3,4,5-trihydroxy-2,4-bis(3-methyl-2-buten-1-yl)-6-(3-methyl-1-oxobutyl)- [ACD/Index Name]
3,4,5-Trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methyl-2-buten-1-yl)-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
3,4,5-Trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methyl-2-buten-1-yl)-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
3,4,5-Trihydroxy-2-(3-méthylbutanoyl)-4,6-bis(3-méthyl-2-butén-1-yl)-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
(R)-Humulone
3,4,5-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)-6-(3-methylbutanoyl)cyclohexa-2,5-dien-1-one

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 534.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.2±6.0 kJ/mol
Flash Point: 290.9±26.6 °C
Index of Refraction: 1.558
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 63.00
ACD/KOC (pH 5.5): 254.13
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 1.08
ACD/KOC (pH 7.4): 4.37
Polar Surface Area: 95 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 313.1±3.0 cm3

Click to predict properties on the Chemicalize site


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