[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tricosanoate

C43H79O8P — CID 138255904

About [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tricosanoate

[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tricosanoate (PubChem CID 138255904) has the molecular formula C43H79O8P and a molecular weight of 755.07 g/mol. Its IUPAC name is [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tricosanoate.

Molecular Properties

• Compound Name: [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tricosanoate
• PubChem CID: 138255904
• Molecular Formula: C43H79O8P
• Molecular Weight: 755.07 g/mol
• Exact Mass: 754.55
• IUPAC Name: [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tricosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C43H79O8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-26-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48-3)51-43(45)38-36-34-32-30-28-25-17-15-13-11-9-7-5-2/h7,9,13,15,25,28,41H,4-6,8,10-12,14,16-24,26-27,29-40H2,1-3H3,(H,46,47)/b9-7-,15-13-,28-25-
• InChIKey: RSXSMNBNADVOMX-RTKRKPRASA-N
• XLogP: 13.23
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.07
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	1
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 [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tricosanoate?

The IUPAC name of [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tricosanoate (CID 138255904) is [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tricosanoate.

What is the SMILES notation for [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tricosanoate?

The canonical SMILES for [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tricosanoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tricosanoate?

The InChIKey is RSXSMNBNADVOMX-RTKRKPRASA-N. The full InChI is InChI=1S/C43H79O8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-26-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48-3)51-43(45)38-36-34-32-30-28-25-17-15-13-11-9-7-5-2/h7,9,13,15,25,28,41H,4-6,8,10-12,14,16-24,26-27,29-40H2,1-3H3,(H,46,47)/b9-7-,15-13-,28-25-.

What are the key properties of [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tricosanoate?

[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tricosanoate has a molecular weight of 755.07 g/mol, XLogP of 13.23, 39 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tricosanoate is sourced from PubChem (CID 138255904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).