9-[1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-9-oxononanoic acid

C33H64NO10P — CID 59539958

IUPAC9-[1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-9-oxononanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)CC)OC(=O)CCCCCCCC(=O)O
InChIInChI=1S/C33H64NO10P/c1-4-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-34(3)5-2)44-33(38)25-22-19-16-17-20-23-31(35)36/h30H,4-29H2,1-3H3,(H,35,36)(H,39,40)
InChIKeyDRTKNJSANRJMNE-UHFFFAOYSA-N
MW665.85 g/mol
LogP7.82
Rot. Bonds33

About 9-[1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-9-oxononanoic acid

9-[1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-9-oxononanoic acid (PubChem CID 59539958) has the molecular formula C33H64NO10P and a molecular weight of 665.85 g/mol. Its IUPAC name is 9-[1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-9-oxononanoic acid.

Molecular Properties

Compound Name9-[1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-9-oxononanoic acid
PubChem CID59539958
Molecular FormulaC33H64NO10P
Molecular Weight665.85 g/mol
Exact Mass665.43
IUPAC Name9-[1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-9-oxononanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)CC)OC(=O)CCCCCCCC(=O)O
InChIInChI=1S/C33H64NO10P/c1-4-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-34(3)5-2)44-33(38)25-22-19-16-17-20-23-31(35)36/h30H,4-29H2,1-3H3,(H,35,36)(H,39,40)
InChIKeyDRTKNJSANRJMNE-UHFFFAOYSA-N
XLogP7.82
TPSA148.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.85
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
CID 131821111
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate
CID 131821736
[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 92863437
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate
CID 131821292
2-[[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 169445756
5-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(5-oxohexanoyloxy)propoxy]-5-oxopentanoic acid
CID 174184490
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 131820980
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate
CID 131821737
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-11-enoate
CID 131821120
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] heptacosanoate
CID 138132152
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] undecanoate
CID 138229553

Frequently Asked Questions

What is the IUPAC name of 9-[1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-9-oxononanoic acid?
The IUPAC name of 9-[1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-9-oxononanoic acid (CID 59539958) is 9-[1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-9-oxononanoic acid.
What is the SMILES notation for 9-[1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-9-oxononanoic acid?
The canonical SMILES for 9-[1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-9-oxononanoic acid is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)CC)OC(=O)CCCCCCCC(=O)O.
What is the InChIKey of 9-[1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-9-oxononanoic acid?
The InChIKey is DRTKNJSANRJMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64NO10P/c1-4-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-34(3)5-2)44-33(38)25-22-19-16-17-20-23-31(35)36/h30H,4-29H2,1-3H3,(H,35,36)(H,39,40).
What are the key properties of 9-[1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-9-oxononanoic acid?
9-[1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-9-oxononanoic acid has a molecular weight of 665.85 g/mol, XLogP of 7.82, 33 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-9-oxononanoic acid is sourced from PubChem (CID 59539958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).