[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate

C37H74NO8P — CID 165274703

IUPAC[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCC
InChIInChI=1S/C37H74NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-29-36(40)38-31-32-45-47(42,43)46-34-35(39)33-44-37(41)30-27-6-4-2/h35,39H,3-34H2,1-2H3,(H,38,40)(H,42,43)
InChIKeyPKBJVVVDYAMPSI-UHFFFAOYSA-N
MW691.97 g/mol
LogP10.10
Rot. Bonds37

About [3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate

[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate (PubChem CID 165274703) has the molecular formula C37H74NO8P and a molecular weight of 691.97 g/mol. Its IUPAC name is [3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate.

Molecular Properties

Compound Name[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate
PubChem CID165274703
Molecular FormulaC37H74NO8P
Molecular Weight691.97 g/mol
Exact Mass691.52
IUPAC Name[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCC
InChIInChI=1S/C37H74NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-29-36(40)38-31-32-45-47(42,43)46-34-35(39)33-44-37(41)30-27-6-4-2/h35,39H,3-34H2,1-2H3,(H,38,40)(H,42,43)
InChIKeyPKBJVVVDYAMPSI-UHFFFAOYSA-N
XLogP10.10
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.97
LogP ≤ 510.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate 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

[3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
CID 165227474
[2-hydroxy-3-[hydroxy-[2-(nonadecanoylamino)ethoxy]phosphoryl]oxypropyl] henicosanoate
CID 165320749
[3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
CID 165254954
[2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] tridecanoate
CID 165331925
[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
CID 165290668
[3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate
CID 165275301
[2-hydroxy-3-[hydroxy-[2-(tetradecanoylamino)ethoxy]phosphoryl]oxypropyl] nonadecanoate
CID 165319622
[3-[2-(dodecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octanoate
CID 165335080
[2-hydroxy-3-[hydroxy-[2-(nonanoylamino)ethoxy]phosphoryl]oxypropyl] tricosanoate
CID 165320693
[3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] heptacosanoate
CID 165215495
[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate
CID 165305531
[2-hydroxy-3-[hydroxy-[2-(icosanoylamino)ethoxy]phosphoryl]oxypropyl] undecanoate
CID 165278252

Frequently Asked Questions

What is the IUPAC name of [3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate?
The IUPAC name of [3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate (CID 165274703) is [3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate.
What is the SMILES notation for [3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate?
The canonical SMILES for [3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCC.
What is the InChIKey of [3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate?
The InChIKey is PKBJVVVDYAMPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-29-36(40)38-31-32-45-47(42,43)46-34-35(39)33-44-37(41)30-27-6-4-2/h35,39H,3-34H2,1-2H3,(H,38,40)(H,42,43).
What are the key properties of [3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate?
[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate has a molecular weight of 691.97 g/mol, XLogP of 10.10, 37 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate is sourced from PubChem (CID 165274703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).