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

C21H44NO8P — CID 59083635

IUPAC[3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2-methoxydodecanoate
SMILESCCCCCCCCCCC(OC)C(=O)OCC(O)COP(=O)(O)OCCN(C)CC
InChIInChI=1S/C21H44NO8P/c1-5-7-8-9-10-11-12-13-14-20(27-4)21(24)28-17-19(23)18-30-31(25,26)29-16-15-22(3)6-2/h19-20,23H,5-18H2,1-4H3,(H,25,26)
InChIKeyXHUGFMDRGKOMNU-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.52
Rot. Bonds21

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

[3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2-methoxydodecanoate (PubChem CID 59083635) 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] 2-methoxydodecanoate.

Molecular Properties

Compound Name[3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2-methoxydodecanoate
PubChem CID59083635
Molecular FormulaC21H44NO8P
Molecular Weight469.56 g/mol
Exact Mass469.28
IUPAC Name[3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2-methoxydodecanoate
SMILESCCCCCCCCCCC(OC)C(=O)OCC(O)COP(=O)(O)OCCN(C)CC
InChIInChI=1S/C21H44NO8P/c1-5-7-8-9-10-11-12-13-14-20(27-4)21(24)28-17-19(23)18-30-31(25,26)29-16-15-22(3)6-2/h19-20,23H,5-18H2,1-4H3,(H,25,26)
InChIKeyXHUGFMDRGKOMNU-UHFFFAOYSA-N
XLogP3.52
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
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

[3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 12-methoxydodecanoate
CID 59083656
[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate
CID 102437540
[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2,12-dimethyltridecanoate
CID 10863604
2-[ethyl(methyl)amino]ethyl 15-methylhexadecyl hydrogen phosphate
CID 121391964
2-[ethyl(methyl)amino]ethyl [2-[ethyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate
CID 91068924
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate
CID 165275592
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] nonadecanoate
CID 75958075
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosanoate
CID 52925131
azane;[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropyl] tetradecanoate
CID 131675299
[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate
CID 100920727
[(2R)-2-hydroxy-3-[hydroxy(2-hydroxypropoxy)phosphoryl]oxypropyl] tetradecanoate
CID 134310018
2-aminoethyl [(2R)-3-dodecoxy-2-hydroxypropyl] hydrogen phosphate
CID 163410356

Frequently Asked Questions

What is the IUPAC name of [3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2-methoxydodecanoate?
The IUPAC name of [3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2-methoxydodecanoate (CID 59083635) is [3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2-methoxydodecanoate.
What is the SMILES notation for [3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2-methoxydodecanoate?
The canonical SMILES for [3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2-methoxydodecanoate is CCCCCCCCCCC(OC)C(=O)OCC(O)COP(=O)(O)OCCN(C)CC.
What is the InChIKey of [3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2-methoxydodecanoate?
The InChIKey is XHUGFMDRGKOMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44NO8P/c1-5-7-8-9-10-11-12-13-14-20(27-4)21(24)28-17-19(23)18-30-31(25,26)29-16-15-22(3)6-2/h19-20,23H,5-18H2,1-4H3,(H,25,26).
What are the key properties of [3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2-methoxydodecanoate?
[3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2-methoxydodecanoate has a molecular weight of 469.56 g/mol, XLogP of 3.52, 21 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] 2-methoxydodecanoate is sourced from PubChem (CID 59083635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).