(1-hexadecanoyloxy-3-phosphonooxypropan-2-yl) icosa-5,8,11,14-tetraenoate

C39H69O8P — CID 5201213

About (1-hexadecanoyloxy-3-phosphonooxypropan-2-yl) icosa-5,8,11,14-tetraenoate

(1-hexadecanoyloxy-3-phosphonooxypropan-2-yl) icosa-5,8,11,14-tetraenoate (PubChem CID 5201213) has the molecular formula C39H69O8P and a molecular weight of 696.95 g/mol. Its IUPAC name is (1-hexadecanoyloxy-3-phosphonooxypropan-2-yl) icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: (1-hexadecanoyloxy-3-phosphonooxypropan-2-yl) icosa-5,8,11,14-tetraenoate
• PubChem CID: 5201213
• Molecular Formula: C39H69O8P
• Molecular Weight: 696.95 g/mol
• Exact Mass: 696.47
• IUPAC Name: (1-hexadecanoyloxy-3-phosphonooxypropan-2-yl) icosa-5,8,11,14-tetraenoate
• SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H2,42,43,44)
• InChIKey: SPYWWYSOADUXOQ-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.95
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-hexadecanoyloxy-3-phosphonooxypropan-2-yl) icosa-5,8,11,14-tetraenoate?

The IUPAC name of (1-hexadecanoyloxy-3-phosphonooxypropan-2-yl) icosa-5,8,11,14-tetraenoate (CID 5201213) is (1-hexadecanoyloxy-3-phosphonooxypropan-2-yl) icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for (1-hexadecanoyloxy-3-phosphonooxypropan-2-yl) icosa-5,8,11,14-tetraenoate?

The canonical SMILES for (1-hexadecanoyloxy-3-phosphonooxypropan-2-yl) icosa-5,8,11,14-tetraenoate is CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of (1-hexadecanoyloxy-3-phosphonooxypropan-2-yl) icosa-5,8,11,14-tetraenoate?

The InChIKey is SPYWWYSOADUXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H2,42,43,44).

What are the key properties of (1-hexadecanoyloxy-3-phosphonooxypropan-2-yl) icosa-5,8,11,14-tetraenoate?

(1-hexadecanoyloxy-3-phosphonooxypropan-2-yl) icosa-5,8,11,14-tetraenoate has a molecular weight of 696.95 g/mol, XLogP of 11.18, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-hexadecanoyloxy-3-phosphonooxypropan-2-yl) icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 5201213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).