7-[3-hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-en-1-yl)-5-oxocyclopentyl]hept-5-enoic acid

• ChemBase ID: 103211
• Molecular Formular: C22H36O5
• Molecular Mass: 380.51824
• Monoisotopic Mass: 380.25627425
• SMILES: CCCCC(C)(C)C(O)/C=C/C1C(O)CC(=O)C1C/C=C/CCCC(=O)O
• Canonical SMILES: CCCCC(C(/C=C/C1C(O)CC(=O)C1C/C=C/CCCC(=O)O)O)(C)C
• InChI: InChI=1S/C22H36O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-17,19-20,24-25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)
• InChIKey: QAOBBBBDJSWHMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-en-1-yl)-5-oxocyclopentyl]hept-5-enoic acid
• IUPAC Traditional name: 7-[3-hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-en-1-yl)-5-oxocyclopentyl]hept-5-enoic acid
• Synonyms: 16,16-DIMETHYL PROSTAGLANDIN E₂; 16,16-DIMETHYL PROSTAGLANDIN E2

Database IDs

• CAS Number: 39746-25-3
• PubChem SID: 162091254
• PubChem CID: 5353292

CALCULATED PROPERTIES

• Acid pKa: 4.303361
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.7468438
• LogD (pH = 7.4): 1.0076984
• Log P: 3.9682438
• Molar Refractivity: 108.3048 cm^3
• Polarizability: 41.864788 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -98 °C
• Boiling Point: 55 - 57 °C at 1013 hPa
• Flash Point: -10 °C (closed cup and DIN 51755)
• Auto Ignition Point: 455 °C (DIN 51794)
• Density: .93 - .934 g/cm^3 at 20 °C
• Vapor Pressure: 217 hPa at 20 °C
• Vapor Density: 2.8 (air = 1)

Safety Information

• Storage Condition: 0°C
• RTECS: UK7894000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1231
• Hazard Class: 3
• Packing Group: II
• Australian Hazchem: 2YE
• Risk Statements: R:11-36-66-67
• Safety Statements: S:16-26-29-33
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 129

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02150947

Solution in methyl acetate.
Purity: 98%

MP Biomedicals - 02151499

Supplied as a yellow, viscous oil Caution: unstable in the presence of heat, moisture, or oxygen.