ChemSpider 2D Image | (5Z)-7-{3-[(Butylsulfanyl)methyl]-7-oxabicyclo[2.2.1]hept-2-yl}-5-heptenoic acid | C18H30O3S

(5Z)-7-{3-[(Butylsulfanyl)methyl]-7-oxabicyclo[2.2.1]hept-2-yl}-5-heptenoic acid

  • Molecular FormulaC18H30O3S
  • Average mass326.494 Da
  • Monoisotopic mass326.191559 Da
  • ChemSpider ID23243350

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-7-{3-[(Butylsulfanyl)methyl]-7-oxabicyclo[2.2.1]hept-2-yl}-5-heptenoic acid [ACD/IUPAC Name]
(5Z)-7-{3-[(Butylsulfanyl)methyl]-7-oxabicyclo[2.2.1]hept-2-yl}-5-heptensäure [German] [ACD/IUPAC Name]
(5Z)-7-{3-[(butylsulfanyl)methyl]-7-oxabicyclo[2.2.1]hept-2-yl}hept-5-enoic acid
5-Heptenoic acid, 7-[3-[(butylthio)methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-, (5Z)- [ACD/Index Name]
Acide (5Z)-7-{3-[(butylsulfanyl)méthyl]-7-oxabicyclo[2.2.1]hept-2-yl}-5-hepténoïque [French] [ACD/IUPAC Name]
7-(3-Butylsulfanylmethyl-7-oxa-bicyclo[2.2.1]hept-2-yl)-hept-5-enoic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 478.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 81.4±6.0 kJ/mol
Flash Point: 243.4±20.4 °C
Index of Refraction: 1.518
Molar Refractivity: 92.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 85.76
ACD/KOC (pH 5.5): 494.67
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 1.37
ACD/KOC (pH 7.4): 7.91
Polar Surface Area: 72 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 305.7±3.0 cm3

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