[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] tricosanoate

C42H73O8P — CID 134755495

About [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] tricosanoate

[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] tricosanoate (PubChem CID 134755495) has the molecular formula C42H73O8P and a molecular weight of 737.01 g/mol. Its IUPAC name is [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] tricosanoate.

Molecular Properties

• Compound Name: [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] tricosanoate
• PubChem CID: 134755495
• Molecular Formula: C42H73O8P
• Molecular Weight: 737.01 g/mol
• Exact Mass: 736.50
• IUPAC Name: [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] tricosanoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C42H73O8P/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/h6,8,10,12,14,16,24,27,29,31,40H,3-5,7,9,11,13,15,17-23,25-26,28,30,32-39H2,1-2H3,(H2,45,46,47)/b8-6+,12-10+,16-14+,27-24+,31-29+
• InChIKey: OKTQNTAJQXOPMW-RBVPHXBHSA-N
• XLogP: 12.12
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.01
LogP ≤ 5	12.12
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] tricosanoate?

The IUPAC name of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] tricosanoate (CID 134755495) is [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] tricosanoate.

What is the SMILES notation for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] tricosanoate?

The canonical SMILES for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] tricosanoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] tricosanoate?

The InChIKey is OKTQNTAJQXOPMW-RBVPHXBHSA-N. The full InChI is InChI=1S/C42H73O8P/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/h6,8,10,12,14,16,24,27,29,31,40H,3-5,7,9,11,13,15,17-23,25-26,28,30,32-39H2,1-2H3,(H2,45,46,47)/b8-6+,12-10+,16-14+,27-24+,31-29+.

What are the key properties of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] tricosanoate?

[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] tricosanoate has a molecular weight of 737.01 g/mol, XLogP of 12.12, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] tricosanoate is sourced from PubChem (CID 134755495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).