2-{2-[2-(octanoyloxy)ethoxy]ethoxy}ethyl octanoate

• ChemBase ID: 111420
• Molecular Formular: C22H42O6
• Molecular Mass: 402.56528
• Monoisotopic Mass: 402.29813906
• SMILES: CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCC
• Canonical SMILES: CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCC
• InChI: InChI=1S/C22H42O6/c1-3-5-7-9-11-13-21(23)27-19-17-25-15-16-26-18-20-28-22(24)14-12-10-8-6-4-2/h3-20H2,1-2H3
• InChIKey: YJGHMLJGPSVSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(octanoyloxy)ethoxy]ethoxy}ethyl octanoate
• IUPAC Traditional name: 2-{2-[2-(octanoyloxy)ethoxy]ethoxy}ethyl octanoate
• Synonyms: TRIETHYLENEGLYCOL DICAPRYLATE

Database IDs

• PubChem SID: 162106512
• PubChem CID: 221542

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.426379
• LogD (pH = 7.4): 5.426379
• Log P: 5.426379
• Molar Refractivity: 110.2074 cm^3
• Polarizability: 44.177193 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05219112

MP Biomedicals Rare Chemical collection