11-(3-pentyloxiran-2-yl)undec-9-enoic acid

• ChemBase ID: 105225
• Molecular Formular: C18H32O3
• Molecular Mass: 296.44488
• Monoisotopic Mass: 296.23514488
• SMILES: CCCCCC1OC1C/C=C/CCCCCCCC(=O)O
• Canonical SMILES: CCCCCC1OC1C/C=C/CCCCCCCC(=O)O
• InChI: InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)
• InChIKey: CCPPLLJZDQAOHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(3-pentyloxiran-2-yl)undec-9-enoic acid
• IUPAC Traditional name: 11-(3-pentyloxiran-2-yl)undec-9-enoic acid
• Synonyms: (±)12,13-EODE; 12(13)-EpOME; (±)12,13-EPOXYOCTADEC-9Z-ENOIC ACID

Database IDs

• PubChem SID: 162105868
• PubChem CID: 5283014

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8559465
• LogD (pH = 7.4): 3.10229
• Log P: 5.48388
• Molar Refractivity: 86.923096 cm^3
• Polarizability: 34.11245 Å^3
• Polar Surface Area: 49.83 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02159114

Free Acid
Purity: 98%
50μg/ml ethanol