2-decyl-1,4,7,10,13,16-hexaoxacyclooctadecane

• ChemBase ID: 75105
• Molecular Formular: C22H44O6
• Molecular Mass: 404.58116
• Monoisotopic Mass: 404.31378913
• SMILES: O1CCOCCOCCOCCOCC(CCCCCCCCCC)OCC1
• Canonical SMILES: CCCCCCCCCCC1COCCOCCOCCOCCOCCO1
• InChI: InChI=1S/C22H44O6/c1-2-3-4-5-6-7-8-9-10-22-21-27-18-17-25-14-13-23-11-12-24-15-16-26-19-20-28-22/h22H,2-21H2,1H3
• InChIKey: YYGGFNZADNMHNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-decyl-1,4,7,10,13,16-hexaoxacyclooctadecane
• IUPAC Traditional name: 2-decyl-1,4,7,10,13,16-hexaoxacyclooctadecane
• Synonyms: Decyl-18-crown-6-ether

Database IDs

• CAS Number: 6742-60-1
• MDL Number: MFCD00040562
• PubChem SID: 162040023
• PubChem CID: 2773915

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.2137938
• LogD (pH = 7.4): 4.2137938
• Log P: 4.2137938
• Molar Refractivity: 112.0118 cm^3
• Polarizability: 44.685726 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true