2-[2-(2-hydroxyethoxy)ethoxy]ethyl octadecanoate

• ChemBase ID: 111414
• Molecular Formular: C24H48O5
• Molecular Mass: 416.63492
• Monoisotopic Mass: 416.35017464
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCO
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCO
• InChI: InChI=1S/C24H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-23-22-28-21-20-27-19-18-25/h25H,2-23H2,1H3
• InChIKey: QKSBICQDOPKLQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-hydroxyethoxy)ethoxy]ethyl octadecanoate
• IUPAC Traditional name: 2-[2-(2-hydroxyethoxy)ethoxy]ethyl octadecanoate
• Synonyms: TRIETHYLENE GLYCOL MONOSTEARATE

Database IDs

• CAS Number: 10233-24-6
• PubChem SID: 162096613
• PubChem CID: 82478

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.507561
• LogD (pH = 7.4): 6.507561
• Log P: 6.507561
• Molar Refractivity: 119.434 cm^3
• Polarizability: 47.69913 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false