ChemSpider 2D Image | Adarotene | C25H26O3

Adarotene

  • Molecular FormulaC25H26O3
  • Average mass374.472 Da
  • Monoisotopic mass374.188202 Da
  • ChemSpider ID25069675

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Adarotene [INN] [Wiki] [REDIRECT]
(2E)-3-{3'-[(3s,5s,7s)-Adamantan-1-yl]-4'-hydroxy-4-biphenylyl}acrylic acid [ACD/IUPAC Name]
(2E)-3-{3'-[(3s,5s,7s)-Adamantan-1-yl]-4'-hydroxy-4-biphenylyl}acrylsäure [German] [ACD/IUPAC Name]
(2E)-3-{4-[3-(adamantan-1-yl)-4-hydroxyphenyl]phenyl}prop-2-enoic acid
(E)-3-[4-[3-(1-Adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid
2-Propenoic acid, 3-(4'-hydroxy-3'-tricyclo[3.3.1.13,7]dec-1-yl[1,1'-biphenyl]-4-yl)-, (2E)- [ACD/Index Name]
3-(4'-Hydroxy-3'-adamantylbiphenyl-4-yl)acrylic acid
496868-77-0 [RN]
Acide (2E)-3-{3'-[(3s,5s,7s)-adamantan-1-yl]-4'-hydroxy-4-biphénylyl}acrylique [French] [ACD/IUPAC Name]
adarotène [French] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 574.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 315.1±26.6 °C
Index of Refraction: 1.665
Molar Refractivity: 110.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.74
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 1068.95
ACD/KOC (pH 5.5): 2433.46
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 17.04
ACD/KOC (pH 7.4): 38.80
Polar Surface Area: 58 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 297.7±3.0 cm3

Click to predict properties on the Chemicalize site


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