(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid

• ChemBase ID: 3406
• Molecular Formular: C22H32O2
• Molecular Mass: 328.48828
• Monoisotopic Mass: 328.24023026
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O
• Canonical SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O
• InChI: InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3+,7-6+,10-9+,13-12+,16-15+,19-18+
• InChIKey: MBMBGCFOFBJSGT-SFGLVEFQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid; docosa-4,7,10,13,16,19-hexaenoic acid
• IUPAC Traditional name: (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid; docosa-4,7,10,13,16,19-hexaenoic acid
• Synonyms: Docosa-4,7,10,13,16,19-Hexaenoic Acid; cervonic acid; DHA; Docosahexaenoic acid

Database IDs

• CAS Number: 6217-54-5
• PubChem SID: 160966846; 46506213
• PubChem CID: 445580; 5353594
• CHEBI ID: 28125
• CHEMBL: 367149
• Chemspider ID: 393183
• Unique Ingredient Identifier: ZAD9OKH9JC
• Wikipedia Title: Docosahexaenoic_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.8854985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.044041
• LogD (pH = 7.4): 4.2766905
• Log P: 6.752465
• Molar Refractivity: 111.3892 cm^3
• Polarizability: 40.37345 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 6.83
• LOG S: -6.25
• Solubility (Water): 1.86e-04 g/l

PROPERTIES

Physical Property

• Melting Point: -44°C
• Boiling Point: 446.7°C
• Density: 0.943 g/cm^3

DETAILS

DrugBank - DB03756

Drug information: experimental