1-[bis(octadecyloxy)methoxy]octadecane

• ChemBase ID: 111528
• Molecular Formular: C55H112O3
• Molecular Mass: 821.47598
• Monoisotopic Mass: 820.86114744
• SMILES: CCCCCCCCCCCCCCCCCCOC(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOC(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H112O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-55(57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h55H,4-54H2,1-3H3
• InChIKey: AZJIEXRJDXOMAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[bis(octadecyloxy)methoxy]octadecane
• IUPAC Traditional name: 1-[bis(octadecyloxy)methoxy]octadecane
• Synonyms: TRISTEARYL ORTHOFORMATE

Database IDs

• PubChem SID: 162106540
• PubChem CID: 87222

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 23.387022
• LogD (pH = 7.4): 23.387022
• Log P: 23.387022
• Molar Refractivity: 260.2012 cm^3
• Polarizability: 104.25582 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 54
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05219698

MP Biomedicals Rare Chemical collection