[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2,12-dimethyltridecanoate

C22H46NO7P — CID 10863604

IUPAC[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2,12-dimethyltridecanoate
SMILESCC(C)CCCCCCCCCC(C)C(=O)OC[C@@H](O)COP(=O)(O)OCCN(C)C
InChIInChI=1S/C22H46NO7P/c1-19(2)13-11-9-7-6-8-10-12-14-20(3)22(25)28-17-21(24)18-30-31(26,27)29-16-15-23(4)5/h19-21,24H,6-18H2,1-5H3,(H,26,27)/t20?,21-/m1/s1
InChIKeyQELXTHOSRJYIIN-BPGUCPLFSA-N
MW467.58 g/mol
LogP4.39
Rot. Bonds20

About [(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2,12-dimethyltridecanoate

[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2,12-dimethyltridecanoate (PubChem CID 10863604) has the molecular formula C22H46NO7P and a molecular weight of 467.58 g/mol. Its IUPAC name is [(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2,12-dimethyltridecanoate.

Molecular Properties

Compound Name[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2,12-dimethyltridecanoate
PubChem CID10863604
Molecular FormulaC22H46NO7P
Molecular Weight467.58 g/mol
Exact Mass467.30
IUPAC Name[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2,12-dimethyltridecanoate
SMILESCC(C)CCCCCCCCCC(C)C(=O)OC[C@@H](O)COP(=O)(O)OCCN(C)C
InChIInChI=1S/C22H46NO7P/c1-19(2)13-11-9-7-6-8-10-12-14-20(3)22(25)28-17-21(24)18-30-31(26,27)29-16-15-23(4)5/h19-21,24H,6-18H2,1-5H3,(H,26,27)/t20?,21-/m1/s1
InChIKeyQELXTHOSRJYIIN-BPGUCPLFSA-N
XLogP4.39
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate
CID 87276102
[3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2-methoxydodecanoate
CID 59083635
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate
CID 100920727
2-[ethyl(methyl)amino]ethyl 15-methylhexadecyl hydrogen phosphate
CID 121391964
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(16-methylheptadecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate
CID 131783673
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate
CID 131791917
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(19-methylicosanoyloxy)propyl] 19-methylicosanoate
CID 131798533
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltridecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 14-methylpentadecanoate
CID 131794737
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(19-methylicosanoyloxy)propyl] 22-methyltricosanoate
CID 131794638

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2,12-dimethyltridecanoate?
The IUPAC name of [(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2,12-dimethyltridecanoate (CID 10863604) is [(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2,12-dimethyltridecanoate.
What is the SMILES notation for [(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2,12-dimethyltridecanoate?
The canonical SMILES for [(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2,12-dimethyltridecanoate is CC(C)CCCCCCCCCC(C)C(=O)OC[C@@H](O)COP(=O)(O)OCCN(C)C.
What is the InChIKey of [(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2,12-dimethyltridecanoate?
The InChIKey is QELXTHOSRJYIIN-BPGUCPLFSA-N. The full InChI is InChI=1S/C22H46NO7P/c1-19(2)13-11-9-7-6-8-10-12-14-20(3)22(25)28-17-21(24)18-30-31(26,27)29-16-15-23(4)5/h19-21,24H,6-18H2,1-5H3,(H,26,27)/t20?,21-/m1/s1.
What are the key properties of [(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2,12-dimethyltridecanoate?
[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2,12-dimethyltridecanoate has a molecular weight of 467.58 g/mol, XLogP of 4.39, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2,12-dimethyltridecanoate is sourced from PubChem (CID 10863604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).