[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,14E)-pentacosa-11,14-dienoate

C46H80NO8P — CID 134742226

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,14E)-pentacosa-11,14-dienoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,14E)-pentacosa-11,14-dienoate (PubChem CID 134742226) has the molecular formula C46H80NO8P and a molecular weight of 806.12 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,14E)-pentacosa-11,14-dienoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,14E)-pentacosa-11,14-dienoate
• PubChem CID: 134742226
• Molecular Formula: C46H80NO8P
• Molecular Weight: 806.12 g/mol
• Exact Mass: 805.56
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,14E)-pentacosa-11,14-dienoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C/C/C=C/CCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47)55-46(49)39-37-35-33-31-29-26-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,19-20,22-23,26,29,44H,3-5,7,9,11,13,15,17-18,21,24-25,27-28,30-43,47H2,1-2H3,(H,50,51)/b8-6+,12-10+,16-14+,20-19+,23-22+,29-26+
• InChIKey: JSQDHLGCAJJZIT-CZRMKLQGSA-N
• XLogP: 12.66
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.12
LogP ≤ 5	12.66
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,14E)-pentacosa-11,14-dienoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,14E)-pentacosa-11,14-dienoate (CID 134742226) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,14E)-pentacosa-11,14-dienoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,14E)-pentacosa-11,14-dienoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,14E)-pentacosa-11,14-dienoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C/C/C=C/CCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,14E)-pentacosa-11,14-dienoate?

The InChIKey is JSQDHLGCAJJZIT-CZRMKLQGSA-N. The full InChI is InChI=1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47)55-46(49)39-37-35-33-31-29-26-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,19-20,22-23,26,29,44H,3-5,7,9,11,13,15,17-18,21,24-25,27-28,30-43,47H2,1-2H3,(H,50,51)/b8-6+,12-10+,16-14+,20-19+,23-22+,29-26+.

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,14E)-pentacosa-11,14-dienoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,14E)-pentacosa-11,14-dienoate has a molecular weight of 806.12 g/mol, XLogP of 12.66, 40 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,14E)-pentacosa-11,14-dienoate is sourced from PubChem (CID 134742226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).