[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate

C74H120O6 — CID 165327086

About [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate

[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate (PubChem CID 165327086) has the molecular formula C74H120O6 and a molecular weight of 1105.77 g/mol. Its IUPAC name is [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate
• PubChem CID: 165327086
• Molecular Formula: C74H120O6
• Molecular Weight: 1105.77 g/mol
• Exact Mass: 1104.91
• IUPAC Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate
• 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\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C74H120O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-52-55-58-61-64-67-73(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)68-65-62-59-56-53-50-46-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-25,27-28,30-31,33-34,36-37,39-40,42-43,45,47,52,55,71H,4-6,8-9,11-14,17,20-23,26,29,32,35,38,41,44,46,48-51,53-54,56-70H2,1-3H3/b10-7-,18-15-,19-16-,27-24-,28-25-,31-30-,34-33-,37-36-,40-39-,43-42-,47-45-,55-52-
• InChIKey: YDKMXWOXQIXTIG-YZQPVXRYSA-N
• XLogP: 22.71
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.77
LogP ≤ 5	22.71
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-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate?

The IUPAC name of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate (CID 165327086) is [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate.

What is the SMILES notation for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate?

The canonical SMILES for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate 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\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate?

The InChIKey is YDKMXWOXQIXTIG-YZQPVXRYSA-N. The full InChI is InChI=1S/C74H120O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-52-55-58-61-64-67-73(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)68-65-62-59-56-53-50-46-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-25,27-28,30-31,33-34,36-37,39-40,42-43,45,47,52,55,71H,4-6,8-9,11-14,17,20-23,26,29,32,35,38,41,44,46,48-51,53-54,56-70H2,1-3H3/b10-7-,18-15-,19-16-,27-24-,28-25-,31-30-,34-33-,37-36-,40-39-,43-42-,47-45-,55-52-.

What are the key properties of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate?

[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate has a molecular weight of 1105.77 g/mol, XLogP of 22.71, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate is sourced from PubChem (CID 165327086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).