[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C56H96O6 — CID 56937716

About [(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 56937716) has the molecular formula C56H96O6 and a molecular weight of 865.38 g/mol. Its IUPAC name is [(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 56937716
• Molecular Formula: C56H96O6
• Molecular Weight: 865.38 g/mol
• Exact Mass: 864.72
• IUPAC Name: [(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H96O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-30-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,28-29,32,34,40,43,53H,4-6,8-9,11-15,17-18,20-23,25,27,30-31,33,35-39,41-42,44-52H2,1-3H3/b10-7-,19-16-,26-24-,29-28-,34-32-,43-40-/t53-/m1/s1
• InChIKey: CZHDPIRCZCRMPL-KTQAEESXSA-N
• XLogP: 17.03
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.38
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 56937716) is [(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is CZHDPIRCZCRMPL-KTQAEESXSA-N. The full InChI is InChI=1S/C56H96O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-30-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,28-29,32,34,40,43,53H,4-6,8-9,11-15,17-18,20-23,25,27,30-31,33,35-39,41-42,44-52H2,1-3H3/b10-7-,19-16-,26-24-,29-28-,34-32-,43-40-/t53-/m1/s1.

What are the key properties of [(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 865.38 g/mol, XLogP of 17.03, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 56937716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).