7-[5-(3-hydroxyoctylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

• ChemBase ID: 105248
• Molecular Formular: C20H30O4
• Molecular Mass: 334.4498
• Monoisotopic Mass: 334.21440944
• SMILES: CCCCCC(O)C/C=C\1/C(C/C=C/CCCC(=O)O)C=CC1=O
• Canonical SMILES: CCCCCC(C/C=C\1/C(C/C=C/CCCC(=O)O)C=CC1=O)O
• InChI: InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)
• InChIKey: TUXFWOHFPFBNEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[5-(3-hydroxyoctylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
• IUPAC Traditional name: 7-[5-(3-hydroxyoctylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
• Synonyms: δ-PGJ₂; δ12-PROSTAGLANDIN J2

Database IDs

• CAS Number: 87893-54-7
• PubChem SID: 162092098
• PubChem CID: 5353560

CALCULATED PROPERTIES

• Acid pKa: 4.6585007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5332997
• LogD (pH = 7.4): 1.7556242
• Log P: 4.432353
• Molar Refractivity: 99.0032 cm^3
• Polarizability: 37.313618 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -70°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02159198

Purity: 98%