[3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 12-methoxydodecanoate

C21H44NO8P — CID 59083656

IUPAC[3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 12-methoxydodecanoate
SMILESCCN(C)CCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCOC
InChIInChI=1S/C21H44NO8P/c1-4-22(2)15-17-29-31(25,26)30-19-20(23)18-28-21(24)14-12-10-8-6-5-7-9-11-13-16-27-3/h20,23H,4-19H2,1-3H3,(H,25,26)
InChIKeyCXWSPVOGEDNOSI-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.52
Rot. Bonds22

About [3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 12-methoxydodecanoate

[3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 12-methoxydodecanoate (PubChem CID 59083656) has the molecular formula C21H44NO8P and a molecular weight of 469.56 g/mol. Its IUPAC name is [3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 12-methoxydodecanoate.

Molecular Properties

Compound Name[3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 12-methoxydodecanoate
PubChem CID59083656
Molecular FormulaC21H44NO8P
Molecular Weight469.56 g/mol
Exact Mass469.28
IUPAC Name[3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 12-methoxydodecanoate
SMILESCCN(C)CCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCOC
InChIInChI=1S/C21H44NO8P/c1-4-22(2)15-17-29-31(25,26)30-19-20(23)18-28-21(24)14-12-10-8-6-5-7-9-11-13-16-27-3/h20,23H,4-19H2,1-3H3,(H,25,26)
InChIKeyCXWSPVOGEDNOSI-UHFFFAOYSA-N
XLogP3.52
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.52
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

[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate
CID 102437540
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate
CID 165275592
[3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2-methoxydodecanoate
CID 59083635
azane;[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropyl] tetradecanoate
CID 131675299
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] nonadecanoate
CID 75958075
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosanoate
CID 52925131
[(2R)-2-hydroxy-3-[hydroxy(2-hydroxypropoxy)phosphoryl]oxypropyl] tetradecanoate
CID 134310018
2-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313974
2-[hydroxy-[(2R)-2-hydroxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313977
2-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 3045267
2-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138138810
[(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
CID 163196948

Frequently Asked Questions

What is the IUPAC name of [3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 12-methoxydodecanoate?
The IUPAC name of [3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 12-methoxydodecanoate (CID 59083656) is [3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 12-methoxydodecanoate.
What is the SMILES notation for [3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 12-methoxydodecanoate?
The canonical SMILES for [3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 12-methoxydodecanoate is CCN(C)CCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCOC.
What is the InChIKey of [3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 12-methoxydodecanoate?
The InChIKey is CXWSPVOGEDNOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44NO8P/c1-4-22(2)15-17-29-31(25,26)30-19-20(23)18-28-21(24)14-12-10-8-6-5-7-9-11-13-16-27-3/h20,23H,4-19H2,1-3H3,(H,25,26).
What are the key properties of [3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 12-methoxydodecanoate?
[3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 12-methoxydodecanoate has a molecular weight of 469.56 g/mol, XLogP of 3.52, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 12-methoxydodecanoate is sourced from PubChem (CID 59083656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).