ChemSpider 2D Image | (1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid | C19H24O6

(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid

  • Molecular FormulaC19H24O6
  • Average mass348.390 Da
  • Monoisotopic mass348.157288 Da
  • ChemSpider ID26606399

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid
(2Z,4E)-2-Hydroxy-5-methyl-8-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]-6-oxo-2,4-octadienoic acid [ACD/IUPAC Name]
(2Z,4E)-2-Hydroxy-5-methyl-8-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]-6-oxo-2,4-octadiensäure [German] [ACD/IUPAC Name]
2,4-Octadienoic acid, 2-hydroxy-5-methyl-8-[(3aS,4S,7aS)-octahydro-7a-methyl-1,5-dioxo-1H-inden-4-yl]-6-oxo-, (2Z,4E)- [ACD/Index Name]
Acide (2Z,4E)-2-hydroxy-5-méthyl-8-[(3aS,4S,7aS)-7a-méthyl-1,5-dioxooctahydro-1H-indén-4-yl]-6-oxo-2,4-octadiénoïque [French] [ACD/IUPAC Name]
(2Z,4E)-2-hydroxy-5-methyl-8-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]-6-oxoocta-2,4-dienoic acid
3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10)E,2Z-dien-4-oic acid

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

CHEBI:63742 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 584.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.3±6.0 kJ/mol
Flash Point: 321.5±26.6 °C
Index of Refraction: 1.555
Molar Refractivity: 89.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): -1.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 109 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 277.6±3.0 cm3

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