ChemSpider 2D Image | ANGELYLALKANNIN | C21H22O6

ANGELYLALKANNIN

  • Molecular FormulaC21H22O6
  • Average mass370.396 Da
  • Monoisotopic mass370.141632 Da
  • ChemSpider ID32699093

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-4-methyl-3-penten-1-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(1S)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthalinyl)-4-methyl-3-penten-1-yl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(2Z)-2-Méthyl-2-buténoate de (1S)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydro-2-naphtalényl)-4-méthyl-3-pentén-1-yle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (1S)-1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-penten-1-yl ester, (2Z)- [ACD/Index Name]
69175-72-0 [RN]
ANGELYLALKANNIN

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

AD71CY9O13 [DBID]
UNII:AD71CY9O13 [DBID]
UNII-AD71CY9O13 [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: 587.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 206.4±23.6 °C
Index of Refraction: 1.595
Molar Refractivity: 99.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 8972.11
ACD/KOC (pH 5.5): 23157.15
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 1653.18
ACD/KOC (pH 7.4): 4266.89
Polar Surface Area: 101 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 291.9±3.0 cm3

Click to predict properties on the Chemicalize site


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