ChemSpider 2D Image | 4-[(2S)-2,6-Dihydroxy-6-methyl-2-heptanyl]-3-hydroxybenzoic acid | C15H22O5

4-[(2S)-2,6-Dihydroxy-6-methyl-2-heptanyl]-3-hydroxybenzoic acid

  • Molecular FormulaC15H22O5
  • Average mass282.332 Da
  • Monoisotopic mass282.146729 Da
  • ChemSpider ID58828497

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1675975-90-2 [RN]
4-[(2S)-2,6-Dihydroxy-6-methyl-2-heptanyl]-3-hydroxybenzoesäure [German] [ACD/IUPAC Name]
4-[(2S)-2,6-Dihydroxy-6-methyl-2-heptanyl]-3-hydroxybenzoic acid [ACD/IUPAC Name]
Acide 4-[(2S)-2,6-dihydroxy-6-méthyl-2-heptanyl]-3-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1S)-1,5-dihydroxy-1,5-dimethylhexyl]-3-hydroxy- [ACD/Index Name]
HYDROXYSYDONIC ACID, (S)-

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

43S25549XL [DBID]
UNII:43S25549XL [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: 509.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 276.2±26.6 °C
Index of Refraction: 1.571
Molar Refractivity: 75.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.91
ACD/LogD (pH 7.4): -0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 228.2±3.0 cm3

Click to predict properties on the Chemicalize site


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