[1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate

C68H114O6 — CID 165217387

About [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate

[1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate (PubChem CID 165217387) has the molecular formula C68H114O6 and a molecular weight of 1027.65 g/mol. Its IUPAC name is [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate
• PubChem CID: 165217387
• Molecular Formula: C68H114O6
• Molecular Weight: 1027.65 g/mol
• Exact Mass: 1026.86
• IUPAC Name: [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C68H114O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,23-28,31-34,37,39,65H,4-6,8-9,11-14,17,20-22,29-30,35-36,38,40-64H2,1-3H3/b10-7-,18-15-,19-16-,26-23-,27-24-,28-25-,33-31-,34-32-,39-37-
• InChIKey: GQHZERCSTYDBTD-FSVRGFDESA-N
• XLogP: 21.04
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.65
LogP ≤ 5	21.04
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 [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The IUPAC name of [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate (CID 165217387) is [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate.

What is the SMILES notation for [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The canonical SMILES for [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The InChIKey is GQHZERCSTYDBTD-FSVRGFDESA-N. The full InChI is InChI=1S/C68H114O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,23-28,31-34,37,39,65H,4-6,8-9,11-14,17,20-22,29-30,35-36,38,40-64H2,1-3H3/b10-7-,18-15-,19-16-,26-23-,27-24-,28-25-,33-31-,34-32-,39-37-.

What are the key properties of [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

[1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate has a molecular weight of 1027.65 g/mol, XLogP of 21.04, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate is sourced from PubChem (CID 165217387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).