ChemSpider 2D Image | 5-(2-Carboxy-1-methyl-4-oxocyclohexyl)-7a-methyl-1-(6-methyl-2-heptanyl)octahydro-1H-indene-4-carboxylic acid | C27H44O5

5-(2-Carboxy-1-methyl-4-oxocyclohexyl)-7a-methyl-1-(6-methyl-2-heptanyl)octahydro-1H-indene-4-carboxylic acid

  • Molecular FormulaC27H44O5
  • Average mass448.635 Da
  • Monoisotopic mass448.318878 Da
  • ChemSpider ID26504517

More details:






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

1H-Indene-4-carboxylic acid, 5-(2-carboxy-1-methyl-4-oxocyclohexyl)-1-(1,5-dimethylhexyl)octahydro-7a-methyl- [ACD/Index Name]
5-(2-Carboxy-1-methyl-4-oxocyclohexyl)-7a-methyl-1-(6-methyl-2-heptanyl)octahydro-1H-inden-4-carbonsäure [German] [ACD/IUPAC Name]
5-(2-Carboxy-1-methyl-4-oxocyclohexyl)-7a-methyl-1-(6-methyl-2-heptanyl)octahydro-1H-indene-4-carboxylic acid [ACD/IUPAC Name]
Acide 5-(2-carboxy-1-méthyl-4-oxocyclohexyl)-7a-méthyl-1-(6-méthyl-2-heptanyl)octahydro-1H-indène-4-carboxylique [French] [ACD/IUPAC Name]
(1R,3AS,7AR)-5-[(1R,2S)-2-CARBOXY-1-METHYL-4-OXOCYCLOHEXYL]-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]OCTAHYDRO-1H-INDENE-4-CARBOXYLIC ACID
33836-43-0 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 589.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 96.1±6.0 kJ/mol
Flash Point: 324.4±26.6 °C
Index of Refraction: 1.516
Molar Refractivity: 123.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 258.35
ACD/KOC (pH 5.5): 575.60
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 410.0±3.0 cm3

Click to predict properties on the Chemicalize site






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