[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate

C33H58NO8P — CID 165230485

About [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate

[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate (PubChem CID 165230485) has the molecular formula C33H58NO8P and a molecular weight of 627.80 g/mol. Its IUPAC name is [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate.

Molecular Properties

• Compound Name: [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate
• PubChem CID: 165230485
• Molecular Formula: C33H58NO8P
• Molecular Weight: 627.80 g/mol
• Exact Mass: 627.39
• IUPAC Name: [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(C)=O
• InChI: InChI=1S/C33H58NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(37)40-29-32(36)30-42-43(38,39)41-28-27-34-31(2)35/h7-8,10-11,13-14,16-17,32,36H,3-6,9,12,15,18-30H2,1-2H3,(H,34,35)(H,38,39)/b8-7-,11-10-,14-13-,17-16-
• InChIKey: IQKABBIALWDDQA-ZKWNWVNESA-N
• XLogP: 7.65
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.80
LogP ≤ 5	7.65
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-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate?

The IUPAC name of [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate (CID 165230485) is [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate.

What is the SMILES notation for [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate?

The canonical SMILES for [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(C)=O.

What is the InChIKey of [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate?

The InChIKey is IQKABBIALWDDQA-ZKWNWVNESA-N. The full InChI is InChI=1S/C33H58NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(37)40-29-32(36)30-42-43(38,39)41-28-27-34-31(2)35/h7-8,10-11,13-14,16-17,32,36H,3-6,9,12,15,18-30H2,1-2H3,(H,34,35)(H,38,39)/b8-7-,11-10-,14-13-,17-16-.

What are the key properties of [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate?

[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate has a molecular weight of 627.80 g/mol, XLogP of 7.65, 29 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate is sourced from PubChem (CID 165230485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).