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Molecule

1,2-Dioleoyl-Sn-Glycerophosphoethanolamine

CAS: 4004-05-1 · C41H78NO8P

2D Structure

3D Structure

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Basic Information

CAS Registry Number
4004-05-1
Molecular Formula
C41H78NO8P
Molecular Mass
744.05 g/mol

Identifiers

CAS Registry Number

4004-05-1

SMILES

CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=CCCCCCCCC

InChI Key

MWRBNPKJOOWZPW-NYVOMTAGSA-N

InChI

InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1

Names and Synonyms

  • 1,2-Dioleoyl-Sn-Glycerophosphoethanolamine Synonym
  • 9-Octadecenoic acid (9Z)-, 1,1′-[(1R)-1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl] ester Synonym
  • Olein, 1,2-di-, 2-aminoethyl hydrogen phosphate, L- Synonym
  • 9-Octadecenoic acid (Z)-, 1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl ester, (R)- Synonym
  • 9-Octadecenoic acid (9Z)-, (1R)-1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl ester Synonym
  • Ethanol, 2-amino-, dihydrogen phosphate (ester), monoester with 1,2-diolein, L- Synonym
  • Dioleoyl-L-α-phosphatidylethanolamine Synonym
  • 1,2-Dioleoyl-sn-glycero-3-phosphorylethanolamine Synonym
  • L-α-Dioleoylphosphatidylethanolamine Synonym
  • 1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine Synonym
  • Dioleoylphosphatidylethanolamine Synonym
  • 1,2-Dioleoyl-sn-glycero-3-phosphatidylethanolamine Synonym
  • DOPE Synonym
  • 1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine Synonym
  • Coatsome MC 8181 Synonym
  • Coatsome ME 8181 Synonym
  • 1,2-Di(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 744.05 g/mol CAS Common Chemistry
744.0479999999993 g/mol RDKit
744.048 g/mol RDKit
Wikipedia Url https://en.wikipedia.org/wiki/1,2-Dioleoyl-sn-glycerophosphoethanolamine CAS Common Chemistry
Canonical SMILES O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC CAS Common Chemistry
InChI InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1 CAS Common Chemistry
InChI Key InChIKey=MWRBNPKJOOWZPW-NYVOMTAGSA-N CAS Common Chemistry
Name 1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine CAS Common Chemistry
1,2-Dioleoyl-sn-glycerophosphoethanolamine CAS Common Chemistry
Heavy Atom Count 51 RDKit
Hydrogen Bond Acceptors 8 RDKit
Hydrogen Bond Donors 2 RDKit
Rotatable Bonds 39 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 134.38 Ų RDKit
LogP 11.60869999999999 RDKit
11.6087 RDKit
12.67 chempirical lib
Molar Refractivity 210.52669999999915 cm³/mol RDKit
Ring Count 0 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.8537 RDKit
0.85 chempirical lib
Exact Mass 743.5465050859999 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 744.05 g/mol. Edit any field — others recompute live.

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