[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate

C63H112O5 — CID 131765122

About [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate

[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 131765122) has the molecular formula C63H112O5 and a molecular weight of 949.58 g/mol. Its IUPAC name is [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 131765122
• Molecular Formula: C63H112O5
• Molecular Weight: 949.58 g/mol
• Exact Mass: 948.85
• IUPAC Name: [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C63H112O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,36,39,45,48,61H,4-15,18,21-24,27,30-35,37-38,40-44,46-47,49-60H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,39-36-,48-45-/t61-/m1/s1
• InChIKey: REAXNFSVDUNGRG-RWRZBTBCSA-N
• XLogP: 20.24
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 54
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.58
LogP ≤ 5	20.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate (CID 131765122) is [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is REAXNFSVDUNGRG-RWRZBTBCSA-N. The full InChI is InChI=1S/C63H112O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,36,39,45,48,61H,4-15,18,21-24,27,30-35,37-38,40-44,46-47,49-60H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,39-36-,48-45-/t61-/m1/s1.

What are the key properties of [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 949.58 g/mol, XLogP of 20.24, 54 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 131765122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).