[(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate

C61H112O5 — CID 131763691

About [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate

[(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate (PubChem CID 131763691) has the molecular formula C61H112O5 and a molecular weight of 925.56 g/mol. Its IUPAC name is [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate
• PubChem CID: 131763691
• Molecular Formula: C61H112O5
• Molecular Weight: 925.56 g/mol
• Exact Mass: 924.85
• IUPAC Name: [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C61H112O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)58-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h18,21,25,27-28,33,39,42,59H,4-17,19-20,22-24,26,29-32,34-38,40-41,43-58H2,1-3H3/b21-18-,28-25-,33-27-,42-39-/t59-/m1/s1
• InChIKey: NVZVXKRDHFHVPS-WEGMRAKCSA-N
• XLogP: 19.91
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 54
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.56
LogP ≤ 5	19.91
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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate?

The IUPAC name of [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate (CID 131763691) is [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate.

What is the SMILES notation for [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate?

The canonical SMILES for [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate?

The InChIKey is NVZVXKRDHFHVPS-WEGMRAKCSA-N. The full InChI is InChI=1S/C61H112O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)58-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h18,21,25,27-28,33,39,42,59H,4-17,19-20,22-24,26,29-32,34-38,40-41,43-58H2,1-3H3/b21-18-,28-25-,33-27-,42-39-/t59-/m1/s1.

What are the key properties of [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate?

[(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate has a molecular weight of 925.56 g/mol, XLogP of 19.91, 54 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate is sourced from PubChem (CID 131763691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).