[1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate

C63H100O6 — CID 138266669

About [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate

[1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate (PubChem CID 138266669) has the molecular formula C63H100O6 and a molecular weight of 953.49 g/mol. Its IUPAC name is [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

Molecular Properties

• Compound Name: [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• PubChem CID: 138266669
• Molecular Formula: C63H100O6
• Molecular Weight: 953.49 g/mol
• Exact Mass: 952.75
• IUPAC Name: [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• SMILES: CC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-12,15-21,24-28,31,33,38,41,60H,4-6,13-14,22-23,29-30,32,34-37,39-40,42-59H2,1-3H3/b10-7-,11-8-,12-9-,18-15-,19-16-,20-17-,24-21-,27-25-,28-26-,33-31-,41-38-
• InChIKey: SZQBBEQTBAZESM-WPRLIDPPSA-N
• XLogP: 18.65
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.49
LogP ≤ 5	18.65
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The IUPAC name of [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate (CID 138266669) is [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

What is the SMILES notation for [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The canonical SMILES for [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate is CC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The InChIKey is SZQBBEQTBAZESM-WPRLIDPPSA-N. The full InChI is InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-12,15-21,24-28,31,33,38,41,60H,4-6,13-14,22-23,29-30,32,34-37,39-40,42-59H2,1-3H3/b10-7-,11-8-,12-9-,18-15-,19-16-,20-17-,24-21-,27-25-,28-26-,33-31-,41-38-.

What are the key properties of [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

[1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate has a molecular weight of 953.49 g/mol, XLogP of 18.65, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate is sourced from PubChem (CID 138266669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).