[3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate

C27H48NO8P — CID 165249990

About [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate

[3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate (PubChem CID 165249990) has the molecular formula C27H48NO8P and a molecular weight of 545.65 g/mol. Its IUPAC name is [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate.

Molecular Properties

• Compound Name: [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate
• PubChem CID: 165249990
• Molecular Formula: C27H48NO8P
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.31
• IUPAC Name: [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCC
• InChI: InChI=1S/C27H48NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-26(30)28-21-22-35-37(32,33)36-24-25(29)23-34-27(31)20-17-6-4-2/h5,7,9-10,12-13,25,29H,3-4,6,8,11,14-24H2,1-2H3,(H,28,30)(H,32,33)/b7-5-,10-9-,13-12-
• InChIKey: LPLOLHLKYGEGMS-XQOKXTRKSA-N
• XLogP: 5.53
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate?

The IUPAC name of [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate (CID 165249990) is [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate.

What is the SMILES notation for [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate?

The canonical SMILES for [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCC.

What is the InChIKey of [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate?

The InChIKey is LPLOLHLKYGEGMS-XQOKXTRKSA-N. The full InChI is InChI=1S/C27H48NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-26(30)28-21-22-35-37(32,33)36-24-25(29)23-34-27(31)20-17-6-4-2/h5,7,9-10,12-13,25,29H,3-4,6,8,11,14-24H2,1-2H3,(H,28,30)(H,32,33)/b7-5-,10-9-,13-12-.

What are the key properties of [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate?

[3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate has a molecular weight of 545.65 g/mol, XLogP of 5.53, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate is sourced from PubChem (CID 165249990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).