[3-heptadecanoyloxy-2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate

C74H132O6 — CID 165225667

About [3-heptadecanoyloxy-2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate

[3-heptadecanoyloxy-2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate (PubChem CID 165225667) has the molecular formula C74H132O6 and a molecular weight of 1117.86 g/mol. Its IUPAC name is [3-heptadecanoyloxy-2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate.

Molecular Properties

• Compound Name: [3-heptadecanoyloxy-2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate
• PubChem CID: 165225667
• Molecular Formula: C74H132O6
• Molecular Weight: 1117.86 g/mol
• Exact Mass: 1117.00
• IUPAC Name: [3-heptadecanoyloxy-2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C74H132O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-37-39-40-42-44-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-45-43-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29-30,32-33,35,41,43,71H,4-7,9-10,12-16,18-19,21-25,27-28,31,34,36-40,42,44-70H2,1-3H3/b11-8-,20-17-,29-26-,32-30-,35-33-,43-41-
• InChIKey: HXEDTHGPJBCOAP-IZRCWJOQSA-N
• XLogP: 24.06
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 64
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.86
LogP ≤ 5	24.06
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 [3-heptadecanoyloxy-2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate?

The IUPAC name of [3-heptadecanoyloxy-2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate (CID 165225667) is [3-heptadecanoyloxy-2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate.

What is the SMILES notation for [3-heptadecanoyloxy-2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate?

The canonical SMILES for [3-heptadecanoyloxy-2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [3-heptadecanoyloxy-2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate?

The InChIKey is HXEDTHGPJBCOAP-IZRCWJOQSA-N. The full InChI is InChI=1S/C74H132O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-37-39-40-42-44-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-45-43-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29-30,32-33,35,41,43,71H,4-7,9-10,12-16,18-19,21-25,27-28,31,34,36-40,42,44-70H2,1-3H3/b11-8-,20-17-,29-26-,32-30-,35-33-,43-41-.

What are the key properties of [3-heptadecanoyloxy-2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate?

[3-heptadecanoyloxy-2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate has a molecular weight of 1117.86 g/mol, XLogP of 24.06, 64 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-heptadecanoyloxy-2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate is sourced from PubChem (CID 165225667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).