(2-aminoethoxy)[(2R)-2,3-bis(docos-13-enoyloxy)propoxy]phosphinic acid

• ChemBase ID: 154121
• Molecular Formular: C49H94NO8P
• Molecular Mass: 856.246321
• Monoisotopic Mass: 855.6717056
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC)COP(=O)(OCCN)O
• InChI: InChI=1S/C49H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47H,3-16,21-46,50H2,1-2H3,(H,53,54)/t47-/m1/s1
• InChIKey: VBZSMBBOZFITID-QZNUWAOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethoxy)[(2R)-2,3-bis(docos-13-enoyloxy)propoxy]phosphinic acid
• IUPAC Traditional name: 2-aminoethoxy(2R)-2,3-bis(docos-13-enoyloxy)propoxyphosphinic acid
• Synonyms: 1,2-Di(cis-13-docosenoyl)-sn-glycero-3-phosphoethanolamine; DEPE; Dierucoyl phosphatidylethanolamine; PE(22:1(13E)/22:1(13E)); 1,2-Dierucoyl-sn-glycero-3-phosphoethanolamine

Database IDs

• CAS Number: 904304-57-0
• MDL Number: MFCD16872052
• PubChem SID: 162248260
• PubChem CID: 71311796

CALCULATED PROPERTIES

• Acid pKa: 1.8688003
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 15.061855
• LogD (pH = 7.4): 15.0609255
• Log P: 15.061896
• Molar Refractivity: 248.4491 cm^3
• Polarizability: 98.64741 Å^3
• Polar Surface Area: 134.38 Å^2
• Rotatable Bonds: 49
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >200 °C; >392 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (as erucic acid); ≥98% (TLC)
• Empirical Formula (Hill Notation): C49H94NO8P