[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate

C43H77O8P — CID 138275174

About [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate

[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate (PubChem CID 138275174) has the molecular formula C43H77O8P and a molecular weight of 753.06 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate
• PubChem CID: 138275174
• Molecular Formula: C43H77O8P
• Molecular Weight: 753.06 g/mol
• Exact Mass: 752.54
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C43H77O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h6,8,12,14,25,28,32,34,41H,3-5,7,9-11,13,15-24,26-27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/b8-6-,14-12-,28-25-,34-32-
• InChIKey: UTXZUDIVMYEXRL-RURCTUNCSA-N
• XLogP: 12.74
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.06
LogP ≤ 5	12.74
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 [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate (CID 138275174) is [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate?

The InChIKey is UTXZUDIVMYEXRL-RURCTUNCSA-N. The full InChI is InChI=1S/C43H77O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h6,8,12,14,25,28,32,34,41H,3-5,7,9-11,13,15-24,26-27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/b8-6-,14-12-,28-25-,34-32-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate?

[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate has a molecular weight of 753.06 g/mol, XLogP of 12.74, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate is sourced from PubChem (CID 138275174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).