ChemSpider 2D Image | 4-{[2,4-Dihydroxy-6-(2-oxoheptyl)benzoyl]oxy}-2-methoxy-6-(2-oxoheptyl)benzoic acid | C29H36O9

4-{[2,4-Dihydroxy-6-(2-oxoheptyl)benzoyl]oxy}-2-methoxy-6-(2-oxoheptyl)benzoic acid

  • Molecular FormulaC29H36O9
  • Average mass528.591 Da
  • Monoisotopic mass528.235962 Da
  • ChemSpider ID5142836

More details:

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

4-{[2,4-Dihydroxy-6-(2-oxoheptyl)benzoyl]oxy}-2-methoxy-6-(2-oxoheptyl)benzoesäure [German] [ACD/IUPAC Name]
4-{[2,4-Dihydroxy-6-(2-oxoheptyl)benzoyl]oxy}-2-methoxy-6-(2-oxoheptyl)benzoic acid [ACD/IUPAC Name]
Acide 4-{[2,4-dihydroxy-6-(2-oxoheptyl)benzoyl]oxy}-2-méthoxy-6-(2-oxoheptyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2,4-dihydroxy-6-(2-oxoheptyl)benzoyl]oxy]-2-methoxy-6-(2-oxoheptyl)- [ACD/Index Name]
25556-24-5 [RN]

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

KBio2_002028 [DBID]
KBio2_004596 [DBID]
KBio2_007164 [DBID]
KBio3_002037 [DBID]
KBioGR_001761 [DBID]
KBioSS_002028 [DBID]
SDCCGMLS-0066521.P001 [DBID]
SPBio_001768 [DBID]
Spectrum_001548 [DBID]
Spectrum2_001724 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 704.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.2±3.0 kJ/mol
Flash Point: 226.4±26.4 °C
Index of Refraction: 1.567
Molar Refractivity: 140.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 247.35
ACD/KOC (pH 5.5): 477.47
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 7.59
ACD/KOC (pH 7.4): 14.65
Polar Surface Area: 147 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 431.2±3.0 cm3

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