ChemSpider 2D Image | aignopsanooic A | C15H22O3

aignopsanooic A

  • Molecular FormulaC15H22O3
  • Average mass250.333 Da
  • Monoisotopic mass250.156891 Da
  • ChemSpider ID27024057

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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(2Z)-[(4aR,5S,8aS)-4a,5,8a-Trimethyl-1-oxooctahydro-2(1H)-naphthalenylidene]acetic acid [ACD/IUPAC Name]
(2Z)-[(4aR,5S,8aS)-4a,5,8a-Trimethyl-1-oxooctahydro-2(1H)-naphthalinyliden]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[(4aR,5S,8aS)-octahydro-4a,5,8a-trimethyl-1-oxo-2(1H)-naphthalenylidene]-, (2Z)- [ACD/Index Name]
Acide (2Z)-[(4aR,5S,8aS)-4a,5,8a-triméthyl-1-oxooctahydro-2(1H)-naphtalénylidène]acétique [French] [ACD/IUPAC Name]
aignopsanoic acid A
aignopsanooic A
(2Z)-2-[(4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]acetic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 379.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 68.9±6.0 kJ/mol
Flash Point: 197.4±18.6 °C
Index of Refraction: 1.567
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.43
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 216.3±3.0 cm3

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