[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate

C38H61O8P — CID 134734719

About [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate

[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate (PubChem CID 134734719) has the molecular formula C38H61O8P and a molecular weight of 676.87 g/mol. Its IUPAC name is [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate.

Molecular Properties

• Compound Name: [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate
• PubChem CID: 134734719
• Molecular Formula: C38H61O8P
• Molecular Weight: 676.87 g/mol
• Exact Mass: 676.41
• IUPAC Name: [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCCC/C=C/C/C=C/C/C=C/CC)COP(=O)(O)O
• InChI: InChI=1S/C38H61O8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-37(39)44-34-36(35-45-47(41,42)43)46-38(40)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h5-8,10-14,16-18,20,23,36H,3-4,9,15,19,21-22,24-35H2,1-2H3,(H2,41,42,43)/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,23-20+
• InChIKey: HDQORJOZTAKGPL-VOTZARKESA-N
• XLogP: 10.12
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.87
LogP ≤ 5	10.12
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': 'isolated_alkene', '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-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate?

The IUPAC name of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate (CID 134734719) is [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate.

What is the SMILES notation for [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate?

The canonical SMILES for [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCCC/C=C/C/C=C/C/C=C/CC)COP(=O)(O)O.

What is the InChIKey of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate?

The InChIKey is HDQORJOZTAKGPL-VOTZARKESA-N. The full InChI is InChI=1S/C38H61O8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-37(39)44-34-36(35-45-47(41,42)43)46-38(40)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h5-8,10-14,16-18,20,23,36H,3-4,9,15,19,21-22,24-35H2,1-2H3,(H2,41,42,43)/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,23-20+.

What are the key properties of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate?

[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate has a molecular weight of 676.87 g/mol, XLogP of 10.12, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate is sourced from PubChem (CID 134734719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).