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

• ChemBase ID: 103494
• Molecular Formular: C20H32O4
• Molecular Mass: 336.46568
• Monoisotopic Mass: 336.2300595
• SMILES: CCCCCC(O)/C=C/C1=C(CCCCCCC(=O)O)C(=O)CC1
• Canonical SMILES: CCCCCC(/C=C/C1=C(CCCCCCC(=O)O)C(=O)CC1)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/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)
• InChIKey: YBHMPNRDOVPQIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopent-1-en-1-yl]heptanoic acid
• IUPAC Traditional name: 7-[2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopent-1-en-1-yl]heptanoic acid
• Synonyms: 13E,15S]-15-Hydroxy-9-oxoprosta-8[2],13-dien-1-oic acid; PROSTAGLANDIN B₁

Database IDs

• CAS Number: 13345-51-2
• PubChem SID: 162090606
• PubChem CID: 5353902

CALCULATED PROPERTIES

• Acid pKa: 4.3035073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3255172
• LogD (pH = 7.4): 1.5863414
• Log P: 4.546779
• Molar Refractivity: 97.489296 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

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02151961

Synthetic
White, crystalline powder
Purity: 99%