[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate

C47H92NO8P — CID 165236169

IUPAC[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C47H92NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(50)48-41-42-55-57(52,53)56-44-45(49)43-54-47(51)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2/h17-18,45,49H,3-16,19-44H2,1-2H3,(H,48,50)(H,52,53)/b18-17+
InChIKeyJMTWNBNPBOCONX-ISLYRVAYSA-N
MW830.23 g/mol
LogP13.78
Rot. Bonds46

About [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate

[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate (PubChem CID 165236169) has the molecular formula C47H92NO8P and a molecular weight of 830.23 g/mol. Its IUPAC name is [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate.

Molecular Properties

Compound Name[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate
PubChem CID165236169
Molecular FormulaC47H92NO8P
Molecular Weight830.23 g/mol
Exact Mass829.66
IUPAC Name[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C47H92NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(50)48-41-42-55-57(52,53)56-44-45(49)43-54-47(51)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2/h17-18,45,49H,3-16,19-44H2,1-2H3,(H,48,50)(H,52,53)/b18-17+
InChIKeyJMTWNBNPBOCONX-ISLYRVAYSA-N
XLogP13.78
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.23
LogP ≤ 513.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate with MolForge

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Related Compounds

[2-hydroxy-3-[hydroxy-[2-[[(Z)-pentadec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate
CID 165309314
[2-hydroxy-3-[hydroxy-[2-(tridecanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate
CID 165269942
[2-hydroxy-3-[hydroxy-[2-(tetracosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate
CID 165205762
[3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate
CID 165222083
[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
CID 165245483
[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-hexadec-9-enoate
CID 165266731
[2-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] icosanoate
CID 165213496
[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate
CID 165216739
[2-hydroxy-3-[hydroxy-[2-(tetracosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate
CID 165202102
[2-hydroxy-3-[hydroxy-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-heptadec-9-enoate
CID 165252283
[3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate
CID 165227647
[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate
CID 165258117

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate?
The IUPAC name of [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate (CID 165236169) is [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate.
What is the SMILES notation for [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate?
The canonical SMILES for [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate is CCCCCCCC/C=C/CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate?
The InChIKey is JMTWNBNPBOCONX-ISLYRVAYSA-N. The full InChI is InChI=1S/C47H92NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(50)48-41-42-55-57(52,53)56-44-45(49)43-54-47(51)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2/h17-18,45,49H,3-16,19-44H2,1-2H3,(H,48,50)(H,52,53)/b18-17+.
What are the key properties of [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate?
[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate has a molecular weight of 830.23 g/mol, XLogP of 13.78, 46 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate is sourced from PubChem (CID 165236169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).