2-(icosa-5,8,11,14-tetraen-1-yloxy)propane-1,3-diol

• ChemBase ID: 125254
• Molecular Formular: C23H40O3
• Molecular Mass: 364.5619
• Monoisotopic Mass: 364.29774514
• SMILES: OCC(OCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)CO
• Canonical SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCOC(CO)CO
• InChI: InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23(21-24)22-25/h6-7,9-10,12-13,15-16,23-25H,2-5,8,11,14,17-22H2,1H3
• InChIKey: CUJUUWXZAQHCNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(icosa-5,8,11,14-tetraen-1-yloxy)propane-1,3-diol
• IUPAC Traditional name: 2-(icosa-5,8,11,14-tetraen-1-yloxy)propane-1,3-diol
• Synonyms: 2-AGE; 2-arachidonylglyceryl etheE; Noladin etheE; Noladin; 2-Arachidonyl glyceryl ether

Database IDs

• CAS Number: 222723-55-9
• PubChem SID: 162219604
• PubChem CID: 22016342; 6483057
• CHEMBL: 146346
• Chemspider ID: 4983515
• Wikipedia Title: 2-Arachidonyl_glyceryl_ether

CALCULATED PROPERTIES

• Acid pKa: 14.302552
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.7934237
• LogD (pH = 7.4): 5.7934237
• Log P: 5.7934237
• Molar Refractivity: 117.2233 cm^3
• Polarizability: 44.08574 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false