2-(2-hydroxyethoxy)ethyl octadec-9-enoate

• ChemBase ID: 109192
• Molecular Formular: C22H42O4
• Molecular Mass: 370.56648
• Monoisotopic Mass: 370.30830982
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCCOCCO
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCCOCCO
• InChI: InChI=1S/C22H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)26-21-20-25-19-18-23/h9-10,23H,2-8,11-21H2,1H3
• InChIKey: PHDVPEOLXYBNJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethoxy)ethyl octadec-9-enoate
• IUPAC Traditional name: 2-(2-hydroxyethoxy)ethyl octadec-9-enoate
• Synonyms: DIETHYLENE GLYCOL MONOOLEATE

Database IDs

• CAS Number: 106-12-7
• EC Number: 203-364-0
• PubChem SID: 162094911
• PubChem CID: 6537228

CALCULATED PROPERTIES

• Acid pKa: 15.121155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.192615
• LogD (pH = 7.4): 6.192615
• Log P: 6.192615
• Molar Refractivity: 109.507095 cm^3
• Polarizability: 43.08324 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05210154

MP Biomedicals Rare Chemical collection