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

C35H55O8P — CID 134762557

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

[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E)-hexadeca-9,11,13-trienoate (PubChem CID 134762557) has the molecular formula C35H55O8P and a molecular weight of 634.79 g/mol. Its IUPAC name is [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E)-hexadeca-9,11,13-trienoate.

Molecular Properties

• Compound Name: [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E)-hexadeca-9,11,13-trienoate
• PubChem CID: 134762557
• Molecular Formula: C35H55O8P
• Molecular Weight: 634.79 g/mol
• Exact Mass: 634.36
• IUPAC Name: [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E)-hexadeca-9,11,13-trienoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/C=C/C=C/CC)COP(=O)(O)O
• InChI: InChI=1S/C35H55O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-16,18,20,33H,3-4,17,19,21-32H2,1-2H3,(H2,38,39,40)/b7-5+,8-6+,11-9+,12-10+,15-13+,16-14+,20-18+
• InChIKey: QWQVJDBUZWZIHA-NXHGDDMOSA-N
• XLogP: 8.95
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.79
LogP ≤ 5	8.95
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-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E)-hexadeca-9,11,13-trienoate?

The IUPAC name of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E)-hexadeca-9,11,13-trienoate (CID 134762557) is [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E)-hexadeca-9,11,13-trienoate.

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

The canonical SMILES for [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E)-hexadeca-9,11,13-trienoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCC/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] (9E,11E,13E)-hexadeca-9,11,13-trienoate?

The InChIKey is QWQVJDBUZWZIHA-NXHGDDMOSA-N. The full InChI is InChI=1S/C35H55O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-16,18,20,33H,3-4,17,19,21-32H2,1-2H3,(H2,38,39,40)/b7-5+,8-6+,11-9+,12-10+,15-13+,16-14+,20-18+.

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

[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E)-hexadeca-9,11,13-trienoate has a molecular weight of 634.79 g/mol, XLogP of 8.95, 27 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] (9E,11E,13E)-hexadeca-9,11,13-trienoate is sourced from PubChem (CID 134762557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).