[2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] docosanoate

C63H104O6 — CID 138149639

About [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] docosanoate

[2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] docosanoate (PubChem CID 138149639) has the molecular formula C63H104O6 and a molecular weight of 957.52 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] docosanoate
• PubChem CID: 138149639
• Molecular Formula: C63H104O6
• Molecular Weight: 957.52 g/mol
• Exact Mass: 956.78
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] docosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-35-30-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29-30,37,39-40,42,48,51,60H,4-7,10,13-16,19,22-25,28,31-36,38,41,43-47,49-50,52-59H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,30-27-,40-37-,42-39-,51-48-
• InChIKey: FAYSYOUKKYQQFR-AKYOADPXSA-N
• XLogP: 19.09
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.52
LogP ≤ 5	19.09
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 [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] docosanoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] docosanoate (CID 138149639) is [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] docosanoate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] docosanoate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] docosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] docosanoate?

The InChIKey is FAYSYOUKKYQQFR-AKYOADPXSA-N. The full InChI is InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-35-30-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29-30,37,39-40,42,48,51,60H,4-7,10,13-16,19,22-25,28,31-36,38,41,43-47,49-50,52-59H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,30-27-,40-37-,42-39-,51-48-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] docosanoate?

[2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] docosanoate has a molecular weight of 957.52 g/mol, XLogP of 19.09, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] docosanoate is sourced from PubChem (CID 138149639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).