(5S)-5-hydroxyicosa-6,8,11,14-tetraenoic acid

• ChemBase ID: 125488
• Molecular Formular: C20H32O3
• Molecular Mass: 320.46628
• Monoisotopic Mass: 320.23514488
• SMILES: O=C(O)CCC[C@H](O)/C=C/C=C/C/C=C/C/C=C/CCCCC
• Canonical SMILES: CCCCC/C=C/C/C=C/C/C=C/C=C/[C@H](CCCC(=O)O)O
• InChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/t19-/m1/s1
• InChIKey: KGIJOOYOSFUGPC-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-hydroxyicosa-6,8,11,14-tetraenoic acid
• IUPAC Traditional name: (5S)-5-hydroxyicosa-6,8,11,14-tetraenoic acid
• Synonyms: 5-Hydroxyeicosatetraenoic acid

Database IDs

• CAS Number: 70608-72-9
• PubChem SID: 162219838
• PubChem CID: 18597935; 5280733
• CHEBI ID: 28209
• CHEMBL: 164813
• Chemspider ID: 4444314
• Wikipedia Title: 5-Hydroxyeicosatetraenoic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.5841017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3917694
• LogD (pH = 7.4): 2.6165798
• Log P: 5.35636
• Molar Refractivity: 101.4695 cm^3
• Polarizability: 37.740055 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false