ChemSpider 2D Image | 12-(3-Carboxyphenyl)retinoic acid | C27H32O4

12-(3-Carboxyphenyl)retinoic acid

  • Molecular FormulaC27H32O4
  • Average mass420.541 Da
  • Monoisotopic mass420.230072 Da
  • ChemSpider ID23179134

  • Double-bond stereo - Double-bond stereo

More details:

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

12-(3-Carboxyphenyl)retinoic acid [ACD/IUPAC Name]
12-(3-Carboxyphényl)rétinoïque acide [French] [ACD/IUPAC Name]
Retinoic acid, 12-(3-carboxyphenyl)- [ACD/Index Name]
3-[(1E,3E,5E)-1-((E)-2-Carboxy-1-methyl-vinyl)-4-methyl-6-(2,6,6-trimethyl-cyclohex-1-enyl)-hexa-1,3,5-trienyl]-benzoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL313583/

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

BMS-181162 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 612.2±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 338.0±24.9 °C
Index of Refraction: 1.600
Molar Refractivity: 127.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.92
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 1772.86
ACD/KOC (pH 5.5): 1940.20
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 4.31
ACD/KOC (pH 7.4): 4.72
Polar Surface Area: 75 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 371.8±3.0 cm3

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