[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-tridec-9-enoate

C36H66NO7P — CID 138317108

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-tridec-9-enoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-tridec-9-enoate (PubChem CID 138317108) has the molecular formula C36H66NO7P and a molecular weight of 655.90 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-tridec-9-enoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-tridec-9-enoate
• PubChem CID: 138317108
• Molecular Formula: C36H66NO7P
• Molecular Weight: 655.90 g/mol
• Exact Mass: 655.46
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-tridec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCC
• InChI: InChI=1S/C36H66NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37)44-36(38)29-27-25-23-21-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,35H,3-4,6,9,12,14-15,18-34,37H2,1-2H3,(H,39,40)/b7-5-,10-8-,13-11-,17-16-
• InChIKey: ZUFWWBKSRWQKES-FALJLNFXSA-N
• XLogP: 9.68
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.90
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	2
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 [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-tridec-9-enoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-tridec-9-enoate (CID 138317108) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-tridec-9-enoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-tridec-9-enoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-tridec-9-enoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-tridec-9-enoate?

The InChIKey is ZUFWWBKSRWQKES-FALJLNFXSA-N. The full InChI is InChI=1S/C36H66NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37)44-36(38)29-27-25-23-21-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,35H,3-4,6,9,12,14-15,18-34,37H2,1-2H3,(H,39,40)/b7-5-,10-8-,13-11-,17-16-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-tridec-9-enoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-tridec-9-enoate has a molecular weight of 655.90 g/mol, XLogP of 9.68, 33 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-tridec-9-enoate is sourced from PubChem (CID 138317108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).