[(2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate

C63H114O5 — CID 131766125

About [(2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate

[(2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate (PubChem CID 131766125) has the molecular formula C63H114O5 and a molecular weight of 951.60 g/mol. Its IUPAC name is [(2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate
• PubChem CID: 131766125
• Molecular Formula: C63H114O5
• Molecular Weight: 951.60 g/mol
• Exact Mass: 950.87
• IUPAC Name: [(2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C63H114O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(65)68-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)60-67-62(64)56-53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-26,28-29,35,38,61H,4-7,9-10,12-16,18-19,21-24,27,30-34,36-37,39-60H2,1-3H3/b11-8-,20-17-,28-25-,29-26-,38-35-/t61-/m1/s1
• InChIKey: COHAHZFRWDOLFS-DIIGKJGESA-N
• XLogP: 20.46
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 55
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.60
LogP ≤ 5	20.46
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)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate?

The IUPAC name of [(2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate (CID 131766125) is [(2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate.

What is the SMILES notation for [(2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate?

The canonical SMILES for [(2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate?

The InChIKey is COHAHZFRWDOLFS-DIIGKJGESA-N. The full InChI is InChI=1S/C63H114O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(65)68-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)60-67-62(64)56-53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-26,28-29,35,38,61H,4-7,9-10,12-16,18-19,21-24,27,30-34,36-37,39-60H2,1-3H3/b11-8-,20-17-,28-25-,29-26-,38-35-/t61-/m1/s1.

What are the key properties of [(2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate?

[(2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate has a molecular weight of 951.60 g/mol, XLogP of 20.46, 55 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate is sourced from PubChem (CID 131766125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).