ChemSpider 2D Image | 3-[(1E,3Z)-6-{4-[(3s,5s,7s)-Adamantan-1-yl]-3-hydroxyphenyl}-1-carboxy-2-methyl-1,3-hexadien-3-yl]benzoic acid | C31H34O5

3-[(1E,3Z)-6-{4-[(3s,5s,7s)-Adamantan-1-yl]-3-hydroxyphenyl}-1-carboxy-2-methyl-1,3-hexadien-3-yl]benzoic acid

  • Molecular FormulaC31H34O5
  • Average mass486.599 Da
  • Monoisotopic mass486.240631 Da
  • ChemSpider ID23236196

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

3-[(1E,3Z)-1-carboxy-6-{3-hydroxy-4-[(3s,5s,7s)-tricyclo[3.3.1.13,7]dec-1-yl]phenyl}-2-methylhexa-1,3-dien-3-yl]benzoic acid
3-[(1E,3Z)-6-{4-[(3s,5s,7s)-Adamantan-1-yl]-3-hydroxyphenyl}-1-carboxy-2-methyl-1,3-hexadien-3-yl]benzoesäure [German] [ACD/IUPAC Name]
3-[(1E,3Z)-6-{4-[(3s,5s,7s)-Adamantan-1-yl]-3-hydroxyphenyl}-1-carboxy-2-methyl-1,3-hexadien-3-yl]benzoic acid [ACD/IUPAC Name]
Acide 3-[(1E,3Z)-6-{4-[(3s,5s,7s)-adamantan-1-yl]-3-hydroxyphényl}-1-carboxy-2-méthyl-1,3-hexadién-3-yl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(1Z)-1-[(E)-2-carboxy-1-methylethenyl]-4-(3-hydroxy-4-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-1-buten-1-yl]- [ACD/Index Name]
3-[(E)-4-(4-Adamantan-1-yl-3-hydroxy-phenyl)-1-((E)-2-carboxy-1-methyl-vinyl)-but-1-enyl]-benzoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL444079/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 712.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.4±3.0 kJ/mol
Flash Point: 398.8±29.4 °C
Index of Refraction: 1.642
Molar Refractivity: 139.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.63
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 1711.08
ACD/KOC (pH 5.5): 2019.77
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 3.46
ACD/KOC (pH 7.4): 4.09
Polar Surface Area: 95 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 385.0±3.0 cm3

Click to predict properties on the Chemicalize site


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