[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (13E,16E,19E)-pentacosa-13,16,19-trienoate

C44H75O8P — CID 134717564

About [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (13E,16E,19E)-pentacosa-13,16,19-trienoate

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (13E,16E,19E)-pentacosa-13,16,19-trienoate (PubChem CID 134717564) has the molecular formula C44H75O8P and a molecular weight of 763.05 g/mol. Its IUPAC name is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (13E,16E,19E)-pentacosa-13,16,19-trienoate.

Molecular Properties

• Compound Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (13E,16E,19E)-pentacosa-13,16,19-trienoate
• PubChem CID: 134717564
• Molecular Formula: C44H75O8P
• Molecular Weight: 763.05 g/mol
• Exact Mass: 762.52
• IUPAC Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (13E,16E,19E)-pentacosa-13,16,19-trienoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C/C/C=C/C/C=C/CCCCC)COP(=O)(O)O
• InChI: InChI=1S/C44H75O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49)52-44(46)39-37-35-33-31-29-26-16-14-12-10-8-6-4-2/h6,8,10-14,16-18,20-21,42H,3-5,7,9,15,19,22-41H2,1-2H3,(H2,47,48,49)/b8-6+,12-10+,13-11+,16-14+,18-17+,21-20+
• InChIKey: ABRQFCJDYKUQCN-ZUKSJZNHSA-N
• XLogP: 12.68
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.05
LogP ≤ 5	12.68
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-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (13E,16E,19E)-pentacosa-13,16,19-trienoate?

The IUPAC name of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (13E,16E,19E)-pentacosa-13,16,19-trienoate (CID 134717564) is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (13E,16E,19E)-pentacosa-13,16,19-trienoate.

What is the SMILES notation for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (13E,16E,19E)-pentacosa-13,16,19-trienoate?

The canonical SMILES for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (13E,16E,19E)-pentacosa-13,16,19-trienoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C/C/C=C/C/C=C/CCCCC)COP(=O)(O)O.

What is the InChIKey of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (13E,16E,19E)-pentacosa-13,16,19-trienoate?

The InChIKey is ABRQFCJDYKUQCN-ZUKSJZNHSA-N. The full InChI is InChI=1S/C44H75O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49)52-44(46)39-37-35-33-31-29-26-16-14-12-10-8-6-4-2/h6,8,10-14,16-18,20-21,42H,3-5,7,9,15,19,22-41H2,1-2H3,(H2,47,48,49)/b8-6+,12-10+,13-11+,16-14+,18-17+,21-20+.

What are the key properties of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (13E,16E,19E)-pentacosa-13,16,19-trienoate?

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (13E,16E,19E)-pentacosa-13,16,19-trienoate has a molecular weight of 763.05 g/mol, XLogP of 12.68, 37 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] (13E,16E,19E)-pentacosa-13,16,19-trienoate is sourced from PubChem (CID 134717564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).