[(5E,8E,11E,14E,17E)-2-ethyl-20-phosphonooxyicosa-5,8,11,14,17-pentaenyl] dihydrogen phosphate

C22H38O8P2 — CID 142700315

About [(5E,8E,11E,14E,17E)-2-ethyl-20-phosphonooxyicosa-5,8,11,14,17-pentaenyl] dihydrogen phosphate

[(5E,8E,11E,14E,17E)-2-ethyl-20-phosphonooxyicosa-5,8,11,14,17-pentaenyl] dihydrogen phosphate (PubChem CID 142700315) has the molecular formula C22H38O8P2 and a molecular weight of 492.49 g/mol. Its IUPAC name is [(5E,8E,11E,14E,17E)-2-ethyl-20-phosphonooxyicosa-5,8,11,14,17-pentaenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(5E,8E,11E,14E,17E)-2-ethyl-20-phosphonooxyicosa-5,8,11,14,17-pentaenyl] dihydrogen phosphate
• PubChem CID: 142700315
• Molecular Formula: C22H38O8P2
• Molecular Weight: 492.49 g/mol
• Exact Mass: 492.20
• IUPAC Name: [(5E,8E,11E,14E,17E)-2-ethyl-20-phosphonooxyicosa-5,8,11,14,17-pentaenyl] dihydrogen phosphate
• SMILES: CCC(CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCOP(=O)(O)O)COP(=O)(O)O
• InChI: InChI=1S/C22H38O8P2/c1-2-22(21-30-32(26,27)28)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-29-31(23,24)25/h3-4,7-10,13-16,22H,2,5-6,11-12,17-21H2,1H3,(H2,23,24,25)(H2,26,27,28)/b4-3+,9-7+,10-8+,15-13+,16-14+
• InChIKey: IAXNFVKQCHOMHK-BUWCKPMYSA-N
• XLogP: 5.74
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.49
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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 [(5E,8E,11E,14E,17E)-2-ethyl-20-phosphonooxyicosa-5,8,11,14,17-pentaenyl] dihydrogen phosphate?

The IUPAC name of [(5E,8E,11E,14E,17E)-2-ethyl-20-phosphonooxyicosa-5,8,11,14,17-pentaenyl] dihydrogen phosphate (CID 142700315) is [(5E,8E,11E,14E,17E)-2-ethyl-20-phosphonooxyicosa-5,8,11,14,17-pentaenyl] dihydrogen phosphate.

What is the SMILES notation for [(5E,8E,11E,14E,17E)-2-ethyl-20-phosphonooxyicosa-5,8,11,14,17-pentaenyl] dihydrogen phosphate?

The canonical SMILES for [(5E,8E,11E,14E,17E)-2-ethyl-20-phosphonooxyicosa-5,8,11,14,17-pentaenyl] dihydrogen phosphate is CCC(CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCOP(=O)(O)O)COP(=O)(O)O.

What is the InChIKey of [(5E,8E,11E,14E,17E)-2-ethyl-20-phosphonooxyicosa-5,8,11,14,17-pentaenyl] dihydrogen phosphate?

The InChIKey is IAXNFVKQCHOMHK-BUWCKPMYSA-N. The full InChI is InChI=1S/C22H38O8P2/c1-2-22(21-30-32(26,27)28)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-29-31(23,24)25/h3-4,7-10,13-16,22H,2,5-6,11-12,17-21H2,1H3,(H2,23,24,25)(H2,26,27,28)/b4-3+,9-7+,10-8+,15-13+,16-14+.

What are the key properties of [(5E,8E,11E,14E,17E)-2-ethyl-20-phosphonooxyicosa-5,8,11,14,17-pentaenyl] dihydrogen phosphate?

[(5E,8E,11E,14E,17E)-2-ethyl-20-phosphonooxyicosa-5,8,11,14,17-pentaenyl] dihydrogen phosphate has a molecular weight of 492.49 g/mol, XLogP of 5.74, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5E,8E,11E,14E,17E)-2-ethyl-20-phosphonooxyicosa-5,8,11,14,17-pentaenyl] dihydrogen phosphate is sourced from PubChem (CID 142700315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).