ChemSpider 2D Image | (-)-crassinervic acid | C17H22O5

(-)-crassinervic acid

  • Molecular FormulaC17H22O5
  • Average mass306.354 Da
  • Monoisotopic mass306.146729 Da
  • ChemSpider ID28288923

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(-)-crassinervic acid
4-Hydroxy-3-[(3S)-3-hydroxy-3,7-dimethyl-6-octenoyl]benzoesäure [German] [ACD/IUPAC Name]
4-Hydroxy-3-[(3S)-3-hydroxy-3,7-dimethyl-6-octenoyl]benzoic acid [ACD/IUPAC Name]
Acide 4-hydroxy-3-[(3S)-3-hydroxy-3,7-diméthyl-6-octenoyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-3-[(3S)-3-hydroxy-3,7-dimethyl-1-oxo-6-octen-1-yl]- [ACD/Index Name]
crassinervic acid
4-hydroxy-3-[(3S)-3-hydroxy-3,7-dimethyloct-6-enoyl]benzoic acid
809281-21-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 539.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 294.4±26.6 °C
Index of Refraction: 1.569
Molar Refractivity: 83.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 31.60
ACD/KOC (pH 5.5): 163.21
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.25
Polar Surface Area: 95 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 254.9±3.0 cm3

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