[3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] heptanoate

C19H38NO8P — CID 165219747

IUPAC[3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] heptanoate
SMILESCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCC
InChIInChI=1S/C19H38NO8P/c1-3-5-7-9-11-18(22)20-13-14-27-29(24,25)28-16-17(21)15-26-19(23)12-10-8-6-4-2/h17,21H,3-16H2,1-2H3,(H,20,22)(H,24,25)
InChIKeyGZPYUEWUQHPFIP-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.08
Rot. Bonds19

About [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] heptanoate

[3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] heptanoate (PubChem CID 165219747) has the molecular formula C19H38NO8P and a molecular weight of 439.49 g/mol. Its IUPAC name is [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] heptanoate.

Molecular Properties

Compound Name[3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] heptanoate
PubChem CID165219747
Molecular FormulaC19H38NO8P
Molecular Weight439.49 g/mol
Exact Mass439.23
IUPAC Name[3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] heptanoate
SMILESCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCC
InChIInChI=1S/C19H38NO8P/c1-3-5-7-9-11-18(22)20-13-14-27-29(24,25)28-16-17(21)15-26-19(23)12-10-8-6-4-2/h17,21H,3-16H2,1-2H3,(H,20,22)(H,24,25)
InChIKeyGZPYUEWUQHPFIP-UHFFFAOYSA-N
XLogP3.08
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.08
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
[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate
CID 165305531

Frequently Asked Questions

What is the IUPAC name of [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] heptanoate?
The IUPAC name of [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] heptanoate (CID 165219747) is [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] heptanoate.
What is the SMILES notation for [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] heptanoate?
The canonical SMILES for [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] heptanoate is CCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCC.
What is the InChIKey of [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] heptanoate?
The InChIKey is GZPYUEWUQHPFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38NO8P/c1-3-5-7-9-11-18(22)20-13-14-27-29(24,25)28-16-17(21)15-26-19(23)12-10-8-6-4-2/h17,21H,3-16H2,1-2H3,(H,20,22)(H,24,25).
What are the key properties of [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] heptanoate?
[3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] heptanoate has a molecular weight of 439.49 g/mol, XLogP of 3.08, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] heptanoate is sourced from PubChem (CID 165219747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).