[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate

C43H86NO8P — CID 131821292

IUPAC[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H86NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-23-18-16-14-12-10-8-6-2/h41H,5-40H2,1-4H3,(H,47,48)
InChIKeyJBECJRNWMXRPHI-UHFFFAOYSA-N
MW776.13 g/mol
LogP12.66
Rot. Bonds42

About [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate (PubChem CID 131821292) has the molecular formula C43H86NO8P and a molecular weight of 776.13 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate
PubChem CID131821292
Molecular FormulaC43H86NO8P
Molecular Weight776.13 g/mol
Exact Mass775.61
IUPAC Name[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H86NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-23-18-16-14-12-10-8-6-2/h41H,5-40H2,1-4H3,(H,47,48)
InChIKeyJBECJRNWMXRPHI-UHFFFAOYSA-N
XLogP12.66
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.13
LogP ≤ 512.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[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
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate
CID 131821051
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
CID 131821629
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
CID 131821579
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate
CID 131821348
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 131821618
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate
CID 131821349

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate?
The IUPAC name of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate (CID 131821292) is [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate.
What is the SMILES notation for [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate?
The canonical SMILES for [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate?
The InChIKey is JBECJRNWMXRPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H86NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-23-18-16-14-12-10-8-6-2/h41H,5-40H2,1-4H3,(H,47,48).
What are the key properties of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate?
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate has a molecular weight of 776.13 g/mol, XLogP of 12.66, 42 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate is sourced from PubChem (CID 131821292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).