[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-octatriacont-27-enoate

C76H140O6 — CID 165237274

About [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-octatriacont-27-enoate

[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-octatriacont-27-enoate (PubChem CID 165237274) has the molecular formula C76H140O6 and a molecular weight of 1149.95 g/mol. Its IUPAC name is [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-octatriacont-27-enoate.

Molecular Properties

• Compound Name: [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-octatriacont-27-enoate
• PubChem CID: 165237274
• Molecular Formula: C76H140O6
• Molecular Weight: 1149.95 g/mol
• Exact Mass: 1149.06
• IUPAC Name: [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-octatriacont-27-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C76H140O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-48-28-26-23-20-17-14-11-8-5-2/h9,12,18,21,29-30,50,53,73H,4-8,10-11,13-17,19-20,22-28,31-49,51-52,54-72H2,1-3H3/b12-9-,21-18-,30-29-,53-50-
• InChIKey: JQXBKZJQXXHQOL-NUVZGCMBSA-N
• XLogP: 25.28
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 68
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.95
LogP ≤ 5	25.28
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-nonadecanoyloxypropyl] (Z)-octatriacont-27-enoate?

The IUPAC name of [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-octatriacont-27-enoate (CID 165237274) is [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-octatriacont-27-enoate.

What is the SMILES notation for [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-octatriacont-27-enoate?

The canonical SMILES for [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-octatriacont-27-enoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-octatriacont-27-enoate?

The InChIKey is JQXBKZJQXXHQOL-NUVZGCMBSA-N. The full InChI is InChI=1S/C76H140O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-48-28-26-23-20-17-14-11-8-5-2/h9,12,18,21,29-30,50,53,73H,4-8,10-11,13-17,19-20,22-28,31-49,51-52,54-72H2,1-3H3/b12-9-,21-18-,30-29-,53-50-.

What are the key properties of [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-octatriacont-27-enoate?

[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-octatriacont-27-enoate has a molecular weight of 1149.95 g/mol, XLogP of 25.28, 68 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-nonadecanoyloxypropyl] (Z)-octatriacont-27-enoate is sourced from PubChem (CID 165237274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).