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

C32H64NO8P — CID 165275301

IUPAC[3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCC
InChIInChI=1S/C32H64NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24-31(35)33-26-27-40-42(37,38)41-29-30(34)28-39-32(36)25-22-6-4-2/h30,34H,3-29H2,1-2H3,(H,33,35)(H,37,38)
InChIKeyPMKCEFWWMMUIET-UHFFFAOYSA-N
MW621.84 g/mol
LogP8.15
Rot. Bonds32

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

[3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate (PubChem CID 165275301) has the molecular formula C32H64NO8P and a molecular weight of 621.84 g/mol. Its IUPAC name is [3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate.

Molecular Properties

Compound Name[3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate
PubChem CID165275301
Molecular FormulaC32H64NO8P
Molecular Weight621.84 g/mol
Exact Mass621.44
IUPAC Name[3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCC
InChIInChI=1S/C32H64NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24-31(35)33-26-27-40-42(37,38)41-29-30(34)28-39-32(36)25-22-6-4-2/h30,34H,3-29H2,1-2H3,(H,33,35)(H,37,38)
InChIKeyPMKCEFWWMMUIET-UHFFFAOYSA-N
XLogP8.15
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.84
LogP ≤ 58.15
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
[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-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate?
The IUPAC name of [3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate (CID 165275301) is [3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate.
What is the SMILES notation for [3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate?
The canonical SMILES for [3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate is CCCCCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCC.
What is the InChIKey of [3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate?
The InChIKey is PMKCEFWWMMUIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24-31(35)33-26-27-40-42(37,38)41-29-30(34)28-39-32(36)25-22-6-4-2/h30,34H,3-29H2,1-2H3,(H,33,35)(H,37,38).
What are the key properties of [3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate?
[3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate has a molecular weight of 621.84 g/mol, XLogP of 8.15, 32 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate is sourced from PubChem (CID 165275301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).