[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate

C32H56NO8P — CID 134775395

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate (PubChem CID 134775395) has the molecular formula C32H56NO8P and a molecular weight of 613.77 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate
• PubChem CID: 134775395
• Molecular Formula: C32H56NO8P
• Molecular Weight: 613.77 g/mol
• Exact Mass: 613.37
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C32H56NO8P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-32(35)41-30(29-40-42(36,37)39-27-26-33)28-38-31(34)24-22-20-18-12-10-8-6-4-2/h5,7,9,11,13-16,30H,3-4,6,8,10,12,17-29,33H2,1-2H3,(H,36,37)/b7-5+,11-9+,14-13+,16-15+
• InChIKey: WDGXJQJGAAXNCD-GXCAUFORSA-N
• XLogP: 7.65
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.77
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate (CID 134775395) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The InChIKey is WDGXJQJGAAXNCD-GXCAUFORSA-N. The full InChI is InChI=1S/C32H56NO8P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-32(35)41-30(29-40-42(36,37)39-27-26-33)28-38-31(34)24-22-20-18-12-10-8-6-4-2/h5,7,9,11,13-16,30H,3-4,6,8,10,12,17-29,33H2,1-2H3,(H,36,37)/b7-5+,11-9+,14-13+,16-15+.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate has a molecular weight of 613.77 g/mol, XLogP of 7.65, 28 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate is sourced from PubChem (CID 134775395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).