[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C41H76NO7P — CID 138313124

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 138313124) has the molecular formula C41H76NO7P and a molecular weight of 726.03 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• PubChem CID: 138313124
• Molecular Formula: C41H76NO7P
• Molecular Weight: 726.03 g/mol
• Exact Mass: 725.54
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,40H,3-4,6,8-10,12,14-16,19,22-39,42H2,1-2H3,(H,44,45)/b7-5-,13-11-,18-17-,21-20-
• InChIKey: ZICOXLMYZDYIIT-BHYOAKPMSA-N
• XLogP: 11.63
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.03
LogP ≤ 5	11.63
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-tetradecoxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 138313124) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The InChIKey is ZICOXLMYZDYIIT-BHYOAKPMSA-N. The full InChI is InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,40H,3-4,6,8-10,12,14-16,19,22-39,42H2,1-2H3,(H,44,45)/b7-5-,13-11-,18-17-,21-20-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate has a molecular weight of 726.03 g/mol, XLogP of 11.63, 38 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-tetradecoxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 138313124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).