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

• ChemBase ID: 103492
• Molecular Formular: C20H32O4
• Molecular Mass: 336.46568
• Monoisotopic Mass: 336.2300595
• SMILES: CCCCCC(O)/C=C/C1C=CC(=O)C1CCCCCCC(=O)O
• Canonical SMILES: CCCCCC(/C=C/C1C=CC(=O)C1CCCCCCC(=O)O)O
• InChI: InChI=1S/C20H32O4/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/h12-18,21H,2-11H2,1H3,(H,23,24)
• InChIKey: BGKHCLZFGPIKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopent-3-en-1-yl]heptanoic acid
• IUPAC Traditional name: 7-[2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopent-3-en-1-yl]heptanoic acid
• Synonyms: 13E,15S]-15-Hydroxy-9-oxoprosta-10,13-dien-1-oic acid; PROSTAGLANDIN A₁

Database IDs

• CAS Number: 14152-28-4
• PubChem SID: 162090862
• PubChem CID: 5353900

CALCULATED PROPERTIES

• Acid pKa: 4.4515414
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.653642
• LogD (pH = 7.4): 1.8901275
• Log P: 4.7378726
• Molar Refractivity: 97.9733 cm^3
• Polarizability: 37.555786 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C
• RTECS: GY5977900

Product Information

• Purity: >99%

DETAILS

MP Biomedicals - 02151959

Synthetic
Light yellow Crystalline
Purity: >9%