[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-triacont-19-enoate

C69H122O6 — CID 165317865

About [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-triacont-19-enoate

[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-triacont-19-enoate (PubChem CID 165317865) has the molecular formula C69H122O6 and a molecular weight of 1047.73 g/mol. Its IUPAC name is [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-triacont-19-enoate.

Molecular Properties

• Compound Name: [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-triacont-19-enoate
• PubChem CID: 165317865
• Molecular Formula: C69H122O6
• Molecular Weight: 1047.73 g/mol
• Exact Mass: 1046.92
• IUPAC Name: [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-triacont-19-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C69H122O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-40-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-28-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26,28-30,43,46,66H,4-8,10-11,13-16,19,22-25,27,31-42,44-45,47-65H2,1-3H3/b12-9-,20-17-,21-18-,28-26-,30-29-,46-43-
• InChIKey: WSROJPHIJTYKNY-JTWKRURDSA-N
• XLogP: 22.11
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 59
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.73
LogP ≤ 5	22.11
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-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-triacont-19-enoate?

The IUPAC name of [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-triacont-19-enoate (CID 165317865) is [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-triacont-19-enoate.

What is the SMILES notation for [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-triacont-19-enoate?

The canonical SMILES for [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-triacont-19-enoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-triacont-19-enoate?

The InChIKey is WSROJPHIJTYKNY-JTWKRURDSA-N. The full InChI is InChI=1S/C69H122O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-40-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-28-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26,28-30,43,46,66H,4-8,10-11,13-16,19,22-25,27,31-42,44-45,47-65H2,1-3H3/b12-9-,20-17-,21-18-,28-26-,30-29-,46-43-.

What are the key properties of [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-triacont-19-enoate?

[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-triacont-19-enoate has a molecular weight of 1047.73 g/mol, XLogP of 22.11, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-triacont-19-enoate is sourced from PubChem (CID 165317865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).