[3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C39H78NO8P — CID 139501060

IUPAC[3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H78NO8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40-6-3)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h37,40H,4-36H2,1-3H3,(H,43,44)
InChIKeyHNERNXVJNDBQCF-UHFFFAOYSA-N
MW720.03 g/mol
LogP11.15
Rot. Bonds39

About [3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 139501060) has the molecular formula C39H78NO8P and a molecular weight of 720.03 g/mol. Its IUPAC name is [3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID139501060
Molecular FormulaC39H78NO8P
Molecular Weight720.03 g/mol
Exact Mass719.55
IUPAC Name[3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H78NO8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40-6-3)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h37,40H,4-36H2,1-3H3,(H,43,44)
InChIKeyHNERNXVJNDBQCF-UHFFFAOYSA-N
XLogP11.15
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.03
LogP ≤ 511.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-hexadecanoyloxy-3-[hydroxy-[2-(2-hydroxyethylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate
CID 89393533
[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate
CID 163410151
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] tetracosanoate
CID 134720643
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate
CID 6426734
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] octadecanoate
CID 134754041
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] hexadecanoate
CID 52924091
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] icosanoate
CID 138175166
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate
CID 133028493
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] pentadecanoate
CID 134780199
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetracosanoyloxypropyl] pentacosanoate
CID 134762682

Frequently Asked Questions

What is the IUPAC name of [3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 139501060) is [3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNCC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is HNERNXVJNDBQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78NO8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40-6-3)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h37,40H,4-36H2,1-3H3,(H,43,44).
What are the key properties of [3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
[3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 720.03 g/mol, XLogP of 11.15, 39 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 139501060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).