[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropyl] tricosanoate

C42H77O8P — CID 138297086

About [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropyl] tricosanoate

[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropyl] tricosanoate (PubChem CID 138297086) has the molecular formula C42H77O8P and a molecular weight of 741.04 g/mol. Its IUPAC name is [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropyl] tricosanoate.

Molecular Properties

• Compound Name: [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropyl] tricosanoate
• PubChem CID: 138297086
• Molecular Formula: C42H77O8P
• Molecular Weight: 741.04 g/mol
• Exact Mass: 740.54
• IUPAC Name: [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropyl] tricosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C42H77O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47)50-42(44)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h6,8,12,14,24,27,40H,3-5,7,9-11,13,15-23,25-26,28-39H2,1-2H3,(H2,45,46,47)/b8-6-,14-12-,27-24-
• InChIKey: XKDNVGQVHZSULI-JHGJUDGISA-N
• XLogP: 12.57
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.04
LogP ≤ 5	12.57
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-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropyl] tricosanoate?

The IUPAC name of [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropyl] tricosanoate (CID 138297086) is [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropyl] tricosanoate.

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

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

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

The InChIKey is XKDNVGQVHZSULI-JHGJUDGISA-N. The full InChI is InChI=1S/C42H77O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47)50-42(44)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h6,8,12,14,24,27,40H,3-5,7,9-11,13,15-23,25-26,28-39H2,1-2H3,(H2,45,46,47)/b8-6-,14-12-,27-24-.

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

[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropyl] tricosanoate has a molecular weight of 741.04 g/mol, XLogP of 12.57, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropyl] tricosanoate is sourced from PubChem (CID 138297086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).