Found 1 result

Search term: 78440864 (Found by CSID)
ChemSpider 2D Image | (5E)-6-[(1S,3S,4R)-3,4-Dihydroxy-4-methylcyclohexyl]-2-methyl-5-heptenoic acid | C15H26O4

(5E)-6-[(1S,3S,4R)-3,4-Dihydroxy-4-methylcyclohexyl]-2-methyl-5-heptenoic acid

  • Molecular FormulaC15H26O4
  • Average mass270.365 Da
  • Monoisotopic mass270.183105 Da
  • ChemSpider ID78440864

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(5E)-6-[(1S,3S,4R)-3,4-Dihydroxy-4-methylcyclohexyl]-2-methyl-5-heptenoic acid [ACD/IUPAC Name]
(5E)-6-[(1S,3S,4R)-3,4-Dihydroxy-4-methylcyclohexyl]-2-methyl-5-heptensäure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 6-[(1S,3S,4R)-3,4-dihydroxy-4-methylcyclohexyl]-2-methyl-, (5E)- [ACD/Index Name]
Acide (5E)-6-[(1S,3S,4R)-3,4-dihydroxy-4-méthylcyclohexyl]-2-méthyl-5-hepténoïque [French] [ACD/IUPAC Name]
Inonotic acid A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 418.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.7±6.0 kJ/mol
Flash Point: 221.2±25.2 °C
Index of Refraction: 1.527
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 7.50
ACD/KOC (pH 5.5): 86.48
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.38
Polar Surface Area: 78 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 240.4±3.0 cm3

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