[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (14E,16E)-tricosa-14,16-dienoate

C42H73O8P — CID 134765587

About [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (14E,16E)-tricosa-14,16-dienoate

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (14E,16E)-tricosa-14,16-dienoate (PubChem CID 134765587) has the molecular formula C42H73O8P and a molecular weight of 737.01 g/mol. Its IUPAC name is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (14E,16E)-tricosa-14,16-dienoate.

Molecular Properties

• Compound Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (14E,16E)-tricosa-14,16-dienoate
• PubChem CID: 134765587
• Molecular Formula: C42H73O8P
• Molecular Weight: 737.01 g/mol
• Exact Mass: 736.50
• IUPAC Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (14E,16E)-tricosa-14,16-dienoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC/C=C/C=C/CCCCCC)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/h6,8,10,12-18,40H,3-5,7,9,11,19-39H2,1-2H3,(H2,45,46,47)/b8-6+,12-10+,15-13+,16-14+,18-17+
• InChIKey: RXVZZAODYRODMJ-IUFFZYOLSA-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-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (14E,16E)-tricosa-14,16-dienoate?

The IUPAC name of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (14E,16E)-tricosa-14,16-dienoate (CID 134765587) is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (14E,16E)-tricosa-14,16-dienoate.

What is the SMILES notation for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (14E,16E)-tricosa-14,16-dienoate?

The canonical SMILES for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (14E,16E)-tricosa-14,16-dienoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC/C=C/C=C/CCCCCC)COP(=O)(O)O.

What is the InChIKey of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (14E,16E)-tricosa-14,16-dienoate?

The InChIKey is RXVZZAODYRODMJ-IUFFZYOLSA-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/h6,8,10,12-18,40H,3-5,7,9,11,19-39H2,1-2H3,(H2,45,46,47)/b8-6+,12-10+,15-13+,16-14+,18-17+.

What are the key properties of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (14E,16E)-tricosa-14,16-dienoate?

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (14E,16E)-tricosa-14,16-dienoate 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-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (14E,16E)-tricosa-14,16-dienoate is sourced from PubChem (CID 134765587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).