[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate

C29H58NO8P — CID 165305531

IUPAC[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCC
InChIInChI=1S/C29H58NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-29(33)36-25-27(31)26-38-39(34,35)37-24-23-30-28(32)21-19-6-4-2/h27,31H,3-26H2,1-2H3,(H,30,32)(H,34,35)
InChIKeyUVIAWYKXVNYIMU-UHFFFAOYSA-N
MW579.76 g/mol
LogP6.98
Rot. Bonds29

About [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate

[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate (PubChem CID 165305531) has the molecular formula C29H58NO8P and a molecular weight of 579.76 g/mol. Its IUPAC name is [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate.

Molecular Properties

Compound Name[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate
PubChem CID165305531
Molecular FormulaC29H58NO8P
Molecular Weight579.76 g/mol
Exact Mass579.39
IUPAC Name[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCC
InChIInChI=1S/C29H58NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-29(33)36-25-27(31)26-38-39(34,35)37-24-23-30-28(32)21-19-6-4-2/h27,31H,3-26H2,1-2H3,(H,30,32)(H,34,35)
InChIKeyUVIAWYKXVNYIMU-UHFFFAOYSA-N
XLogP6.98
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.76
LogP ≤ 56.98
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

[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] 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
[2-hydroxy-3-[hydroxy-[2-(icosanoylamino)ethoxy]phosphoryl]oxypropyl] undecanoate
CID 165278252

Frequently Asked Questions

What is the IUPAC name of [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate?
The IUPAC name of [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate (CID 165305531) is [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate.
What is the SMILES notation for [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate?
The canonical SMILES for [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCC.
What is the InChIKey of [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate?
The InChIKey is UVIAWYKXVNYIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-29(33)36-25-27(31)26-38-39(34,35)37-24-23-30-28(32)21-19-6-4-2/h27,31H,3-26H2,1-2H3,(H,30,32)(H,34,35).
What are the key properties of [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate?
[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate has a molecular weight of 579.76 g/mol, XLogP of 6.98, 29 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate is sourced from PubChem (CID 165305531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).