[2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate

C62H108O6 — CID 138203906

About [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate

[2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate (PubChem CID 138203906) has the molecular formula C62H108O6 and a molecular weight of 949.54 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate
• PubChem CID: 138203906
• Molecular Formula: C62H108O6
• Molecular Weight: 949.54 g/mol
• Exact Mass: 948.81
• IUPAC Name: [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C62H108O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-61(64)67-58-59(68-62(65)56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27-33,35,59H,4-8,10-11,13-17,19-20,22-26,34,36-58H2,1-3H3/b12-9-,21-18-,30-27-,31-28-,33-29-,35-32-
• InChIKey: LNNYDYUSTIRILB-ZVDPWXGUSA-N
• XLogP: 19.38
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.54
LogP ≤ 5	19.38
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The IUPAC name of [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate (CID 138203906) is [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate.

What is the SMILES notation for [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The canonical SMILES for [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The InChIKey is LNNYDYUSTIRILB-ZVDPWXGUSA-N. The full InChI is InChI=1S/C62H108O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-61(64)67-58-59(68-62(65)56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27-33,35,59H,4-8,10-11,13-17,19-20,22-26,34,36-58H2,1-3H3/b12-9-,21-18-,30-27-,31-28-,33-29-,35-32-.

What are the key properties of [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

[2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate has a molecular weight of 949.54 g/mol, XLogP of 19.38, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate is sourced from PubChem (CID 138203906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).