2-(2-methoxyethoxy)ethyl 8-[(1R,2S)-2-octylcyclopropyl]octanoate

• ChemBase ID: 153398
• Molecular Formular: C24H46O4
• Molecular Mass: 398.61964
• Monoisotopic Mass: 398.33960995
• SMILES: CCCCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)OCCOCCOC
• Canonical SMILES: CCCCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)OCCOCCOC
• InChI: InChI=1S/C24H46O4/c1-3-4-5-6-8-11-14-22-21-23(22)15-12-9-7-10-13-16-24(25)28-20-19-27-18-17-26-2/h22-23H,3-21H2,1-2H3/t22-,23+/m0/s1
• InChIKey: LINQKXSEKAWBOU-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethoxy)ethyl 8-[(1R,2S)-2-octylcyclopropyl]octanoate
• IUPAC Traditional name: 2-(2-methoxyethoxy)ethyl 8-[(1R,2S)-2-octylcyclopropyl]octanoate
• Synonyms: A2C-Membrane mobility agent; 2-(2-Methoxyethoxy)ethyl 8-(cis-2-n-octylcyclopropyl)octanoate

Database IDs

• CAS Number: 56971-72-3
• MDL Number: MFCD00056564
• PubChem SID: 162247537
• PubChem CID: 54035341

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.8634067
• LogD (pH = 7.4): 6.8634067
• Log P: 6.8634067
• Molar Refractivity: 115.8357 cm^3
• Polarizability: 46.351685 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C24H46O4