[3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate

C74H124O6 — CID 165332806

About [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate

[3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate (PubChem CID 165332806) has the molecular formula C74H124O6 and a molecular weight of 1109.80 g/mol. Its IUPAC name is [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate.

Molecular Properties

• Compound Name: [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate
• PubChem CID: 165332806
• Molecular Formula: C74H124O6
• Molecular Weight: 1109.80 g/mol
• Exact Mass: 1108.94
• IUPAC Name: [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C74H124O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-46-49-52-55-58-61-64-67-73(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)68-65-62-59-56-53-50-47-44-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-29,31-32,34-35,37-38,40-41,43,45,49,52,71H,4-6,8-9,11-15,17-18,20-24,27,30,33,36,39,42,44,46-48,50-51,53-70H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,32-31-,35-34-,38-37-,41-40-,45-43-,52-49-
• InChIKey: ZAHARXOZTDLXRI-ZBDBJIKISA-N
• XLogP: 23.16
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1109.80
LogP ≤ 5	23.16
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-[(Z)-icos-11-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate?

The IUPAC name of [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate (CID 165332806) is [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate.

What is the SMILES notation for [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate?

The canonical SMILES for [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate?

The InChIKey is ZAHARXOZTDLXRI-ZBDBJIKISA-N. The full InChI is InChI=1S/C74H124O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-46-49-52-55-58-61-64-67-73(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)68-65-62-59-56-53-50-47-44-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-29,31-32,34-35,37-38,40-41,43,45,49,52,71H,4-6,8-9,11-15,17-18,20-24,27,30,33,36,39,42,44,46-48,50-51,53-70H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,32-31-,35-34-,38-37-,41-40-,45-43-,52-49-.

What are the key properties of [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate?

[3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate has a molecular weight of 1109.80 g/mol, XLogP of 23.16, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate is sourced from PubChem (CID 165332806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).