[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-triacont-19-enoate

C76H140O6 — CID 165288284

About [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-triacont-19-enoate

[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-triacont-19-enoate (PubChem CID 165288284) has the molecular formula C76H140O6 and a molecular weight of 1149.95 g/mol. Its IUPAC name is [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-triacont-19-enoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-triacont-19-enoate
• PubChem CID: 165288284
• Molecular Formula: C76H140O6
• Molecular Weight: 1149.95 g/mol
• Exact Mass: 1149.06
• IUPAC Name: [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-triacont-19-enoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C76H140O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-36-37-38-39-40-42-43-45-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-30-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-46-44-41-34-32-29-26-23-20-17-14-11-8-5-2/h21,24,30-34,47,73H,4-20,22-23,25-29,35-46,48-72H2,1-3H3/b24-21-,33-31-,34-32-,47-30-
• InChIKey: RLHNJAOKXIDIJV-OSWDVGLVSA-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-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-triacont-19-enoate?

The IUPAC name of [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-triacont-19-enoate (CID 165288284) is [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-triacont-19-enoate.

What is the SMILES notation for [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-triacont-19-enoate?

The canonical SMILES for [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-triacont-19-enoate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-triacont-19-enoate?

The InChIKey is RLHNJAOKXIDIJV-OSWDVGLVSA-N. The full InChI is InChI=1S/C76H140O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-36-37-38-39-40-42-43-45-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-30-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-46-44-41-34-32-29-26-23-20-17-14-11-8-5-2/h21,24,30-34,47,73H,4-20,22-23,25-29,35-46,48-72H2,1-3H3/b24-21-,33-31-,34-32-,47-30-.

What are the key properties of [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-triacont-19-enoate?

[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-triacont-19-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-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-triacont-19-enoate is sourced from PubChem (CID 165288284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).