7-[2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

• ChemBase ID: 103493
• Molecular Formular: C20H30O4
• Molecular Mass: 334.4498
• Monoisotopic Mass: 334.21440944
• SMILES: CCCCCC(O)/C=C/C1C=CC(=O)C1C/C=C/CCCC(=O)O
• Canonical SMILES: CCCCCC(/C=C/C1C=CC(=O)C1C/C=C/CCCC(=O)O)O
• InChI: InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)
• InChIKey: MYHXHCUNDDAEOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
• IUPAC Traditional name: 7-[2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
• Synonyms: 5Z,13E,15S]-15-Hydroxy-9-oxoprosta-5,10,13-trien-1-oic acid; PROSTAGLANDIN A2

Database IDs

• CAS Number: 13345-50-1
• PubChem SID: 162103005
• PubChem CID: 5353901

CALCULATED PROPERTIES

• Acid pKa: 4.4020348
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2462447
• LogD (pH = 7.4): 1.4895177
• Log P: 4.375951
• Molar Refractivity: 99.0899 cm^3
• Polarizability: 37.313618 Å^3
• Polar Surface Area: 74.6 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)
• Vapor Pressure: 217 hPa at 20 °C
• Vapor Density: 2.8 (air = 1)

Safety Information

• Storage Condition: -20°C
• RTECS: UK8050000
• 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: 99%

DETAILS

MP Biomedicals - 02151960

Synthetic
Light yellow, viscous oil
Purity: 99%