2-aminoethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate

C41H79NO8P- — CID 101348629

IUPAC2-aminoethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCN)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H80NO8P/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/h17,19,39H,3-16,18,20-38,42H2,1-2H3,(H,45,46)/p-1/b19-17-/t39-/m1/s1
InChIKeyLICSIKXBSOVGBP-VEAYGOGPSA-M
MW745.06 g/mol
LogP11.20
Rot. Bonds40

About 2-aminoethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate

2-aminoethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate (PubChem CID 101348629) has the molecular formula C41H79NO8P- and a molecular weight of 745.06 g/mol. Its IUPAC name is 2-aminoethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate.

Molecular Properties

Compound Name2-aminoethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
PubChem CID101348629
Molecular FormulaC41H79NO8P-
Molecular Weight745.06 g/mol
Exact Mass744.55
IUPAC Name2-aminoethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCN)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H80NO8P/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/h17,19,39H,3-16,18,20-38,42H2,1-2H3,(H,45,46)/p-1/b19-17-/t39-/m1/s1
InChIKeyLICSIKXBSOVGBP-VEAYGOGPSA-M
XLogP11.20
TPSA137.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.06
LogP ≤ 511.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-aminoethyl [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] phosphate
CID 59423091
2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 101048357
azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
CID 159642655
[(2R)-2-[(E)-docos-13-enoyl]oxy-3-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134738577
[2-[(Z)-octadec-9-enoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138186433
[(2R)-3-[(E)-icos-11-enoyl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134761268
[(2R)-2-hexacosanoyloxy-3-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134744710
2,3-bis[[(Z)-icos-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24779069
[2-[(Z)-icos-11-enoyl]oxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138148805
[3-heptanoyloxy-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138247499
[(2S)-3-[(E)-docos-13-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134742161
[(2R)-2-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53479527

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate?
The IUPAC name of 2-aminoethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate (CID 101348629) is 2-aminoethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate.
What is the SMILES notation for 2-aminoethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate?
The canonical SMILES for 2-aminoethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCN)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate?
The InChIKey is LICSIKXBSOVGBP-VEAYGOGPSA-M. The full InChI is InChI=1S/C41H80NO8P/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/h17,19,39H,3-16,18,20-38,42H2,1-2H3,(H,45,46)/p-1/b19-17-/t39-/m1/s1.
What are the key properties of 2-aminoethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate?
2-aminoethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate has a molecular weight of 745.06 g/mol, XLogP of 11.20, 40 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate is sourced from PubChem (CID 101348629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).