1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

C61H102O6 — CID 131763364

About 1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (PubChem CID 131763364) has the molecular formula C61H102O6 and a molecular weight of 931.48 g/mol. Its IUPAC name is 1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: 1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 131763364
• Molecular Formula: C61H102O6
• Molecular Weight: 931.48 g/mol
• Exact Mass: 930.77
• IUPAC Name: 1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C61H102O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h16-21,25-28,30-33,37,40,58H,4-15,22-24,29,34-36,38-39,41-57H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,31-30-,32-26-,33-27-,40-37-
• InChIKey: GBTQXXOKXCDWFP-GOTYONLXSA-N
• XLogP: 18.54
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.48
LogP ≤ 5	18.54
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 1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of 1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (CID 131763364) is 1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

What is the SMILES notation for 1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The canonical SMILES for 1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of 1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The InChIKey is GBTQXXOKXCDWFP-GOTYONLXSA-N. The full InChI is InChI=1S/C61H102O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h16-21,25-28,30-33,37,40,58H,4-15,22-24,29,34-36,38-39,41-57H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,31-30-,32-26-,33-27-,40-37-.

What are the key properties of 1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate has a molecular weight of 931.48 g/mol, XLogP of 18.54, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 131763364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).