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

C34H68NO8P — CID 165228088

IUPAC[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CC
InChIInChI=1S/C34H68NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33(37)35-28-29-42-44(39,40)43-31-32(36)30-41-34(38)4-2/h32,36H,3-31H2,1-2H3,(H,35,37)(H,39,40)
InChIKeyIGSIUPPPVRLFAE-UHFFFAOYSA-N
MW649.89 g/mol
LogP8.93
Rot. Bonds34

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

[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate (PubChem CID 165228088) has the molecular formula C34H68NO8P and a molecular weight of 649.89 g/mol. Its IUPAC name is [3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate.

Molecular Properties

Compound Name[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate
PubChem CID165228088
Molecular FormulaC34H68NO8P
Molecular Weight649.89 g/mol
Exact Mass649.47
IUPAC Name[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CC
InChIInChI=1S/C34H68NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33(37)35-28-29-42-44(39,40)43-31-32(36)30-41-34(38)4-2/h32,36H,3-31H2,1-2H3,(H,35,37)(H,39,40)
InChIKeyIGSIUPPPVRLFAE-UHFFFAOYSA-N
XLogP8.93
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.89
LogP ≤ 58.93
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'}

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Related Compounds

[2-hydroxy-3-[hydroxy-[2-(tetracosanoylamino)ethoxy]phosphoryl]oxypropyl] propanoate
CID 165295984
[2-hydroxy-3-[hydroxy-[2-(nonadecanoylamino)ethoxy]phosphoryl]oxypropyl] henicosanoate
CID 165320749
[3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
CID 165254954
[3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
CID 165227474
[2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] tridecanoate
CID 165331925
[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate
CID 165274703
[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

Frequently Asked Questions

What is the IUPAC name of [3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate?
The IUPAC name of [3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate (CID 165228088) is [3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate.
What is the SMILES notation for [3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate?
The canonical SMILES for [3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CC.
What is the InChIKey of [3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate?
The InChIKey is IGSIUPPPVRLFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33(37)35-28-29-42-44(39,40)43-31-32(36)30-41-34(38)4-2/h32,36H,3-31H2,1-2H3,(H,35,37)(H,39,40).
What are the key properties of [3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate?
[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate has a molecular weight of 649.89 g/mol, XLogP of 8.93, 34 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] propanoate is sourced from PubChem (CID 165228088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).