ChemSpider 2D Image | Dimethyl (2Z,6E)-2-[(3R)-3,4-dihydroxy-4-methylpentyl]-6-[3-(3-furyl)propylidene]-2-heptenedioate | C22H32O7

Dimethyl (2Z,6E)-2-[(3R)-3,4-dihydroxy-4-methylpentyl]-6-[3-(3-furyl)propylidene]-2-heptenedioate

  • Molecular FormulaC22H32O7
  • Average mass408.485 Da
  • Monoisotopic mass408.214813 Da
  • ChemSpider ID23314625

  • 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

(2Z,6E)-2-[(3R)-3,4-Dihydroxy-4-méthylpentyl]-6-[3-(3-furyl)propylidène]-2-heptènedioate de diméthyle [French] [ACD/IUPAC Name]
2-Heptenedioic acid, 2-[(3R)-3,4-dihydroxy-4-methylpentyl]-6-[3-(3-furanyl)propylidene]-, dimethyl ester, (2Z,6E)- [ACD/Index Name]
Dimethyl (2Z,6E)-2-[(3R)-3,4-dihydroxy-4-methylpentyl]-6-[3-(3-furyl)propylidene]-2-heptenedioate [ACD/IUPAC Name]
dimethyl (2Z,6E)-2-[(3R)-3,4-dihydroxy-4-methylpentyl]-6-[3-(furan-3-yl)propylidene]hept-2-enedioate
Dimethyl-(2Z,6E)-2-[(3R)-3,4-dihydroxy-4-methylpentyl]-6-[3-(3-furyl)propyliden]-2-heptendioat [German] [ACD/IUPAC Name]
(2Z,6E)-Dimethyl 2-((R)-3,4-dihydroxy-4-methylpentyl)-6-(3-(furan-3-yl)propylidene)hept-2-enedioate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 552.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 287.7±30.1 °C
Index of Refraction: 1.518
Molar Refractivity: 108.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 189.69
ACD/KOC (pH 5.5): 1486.72
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 189.69
ACD/KOC (pH 7.4): 1486.72
Polar Surface Area: 106 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 358.4±3.0 cm3

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