2,5,8,11,14,17-hexaoxaoctadecane

• ChemBase ID: 2309
• Molecular Formular: C12H26O6
• Molecular Mass: 266.33124
• Monoisotopic Mass: 266.17293855
• SMILES: COCCOCCOCCOCCOCCOC
• Canonical SMILES: COCCOCCOCCOCCOCCOC
• InChI: InChI=1S/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3
• InChIKey: DMDPGPKXQDIQQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,8,11,14,17-hexaoxaoctadecane
• IUPAC Traditional name: pentaglyme
• Synonyms: 1-(2-Methoxy-Ethoxy)-2-{2-[2-(2-Methoxy-Ethoxy]-Ethoxy}-Ethane

Database IDs

• CAS Number: 1191-87-3
• PubChem SID: 160965761; 46506612
• PubChem CID: 70931

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.11032811
• LogD (pH = 7.4): -0.11032811
• Log P: -0.11032811
• Molar Refractivity: 68.23 cm^3
• Polarizability: 27.067688 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.12
• LOG S: -2.1
• Solubility (Water): 2.13e+00 g/l

DETAILS

DrugBank - DB02580

Drug information: experimental