[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate

C26H50NO8P — CID 165258117

IUPAC[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCC
InChIInChI=1S/C26H50NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-26(30)33-22-24(28)23-35-36(31,32)34-21-20-27-25(29)18-16-6-4-2/h9-10,24,28H,3-8,11-23H2,1-2H3,(H,27,29)(H,31,32)/b10-9-
InChIKeyMWCTWQUXCJVTAN-KTKRTIGZSA-N
MW535.66 g/mol
LogP5.59
Rot. Bonds25

About [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate

[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate (PubChem CID 165258117) has the molecular formula C26H50NO8P and a molecular weight of 535.66 g/mol. Its IUPAC name is [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate.

Molecular Properties

Compound Name[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate
PubChem CID165258117
Molecular FormulaC26H50NO8P
Molecular Weight535.66 g/mol
Exact Mass535.33
IUPAC Name[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCC
InChIInChI=1S/C26H50NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-26(30)33-22-24(28)23-35-36(31,32)34-21-20-27-25(29)18-16-6-4-2/h9-10,24,28H,3-8,11-23H2,1-2H3,(H,27,29)(H,31,32)/b10-9-
InChIKeyMWCTWQUXCJVTAN-KTKRTIGZSA-N
XLogP5.59
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.66
LogP ≤ 55.59
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'}

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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
[2-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-hexadec-9-enoate
CID 165281154

Frequently Asked Questions

What is the IUPAC name of [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate?
The IUPAC name of [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate (CID 165258117) is [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate.
What is the SMILES notation for [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate?
The canonical SMILES for [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate is CCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCC.
What is the InChIKey of [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate?
The InChIKey is MWCTWQUXCJVTAN-KTKRTIGZSA-N. The full InChI is InChI=1S/C26H50NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-26(30)33-22-24(28)23-35-36(31,32)34-21-20-27-25(29)18-16-6-4-2/h9-10,24,28H,3-8,11-23H2,1-2H3,(H,27,29)(H,31,32)/b10-9-.
What are the key properties of [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate?
[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate has a molecular weight of 535.66 g/mol, XLogP of 5.59, 25 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] (Z)-pentadec-9-enoate is sourced from PubChem (CID 165258117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).