[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate

C66H108O6 — CID 165294651

About [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate

[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate (PubChem CID 165294651) has the molecular formula C66H108O6 and a molecular weight of 997.58 g/mol. Its IUPAC name is [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate
• PubChem CID: 165294651
• Molecular Formula: C66H108O6
• Molecular Weight: 997.58 g/mol
• Exact Mass: 996.81
• IUPAC Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C66H108O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-39-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-38-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-28,30-31,33-34,36-38,41,44,63H,4-6,8-9,11-14,17,20-23,29,32,35,39-40,42-43,45-62H2,1-3H3/b10-7-,18-15-,19-16-,27-24-,28-25-,31-30-,34-33-,37-36-,38-26-,44-41-
• InChIKey: SKHGJXZHTCWWFC-RXDWAHLKSA-N
• XLogP: 20.04
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.58
LogP ≤ 5	20.04
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 [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate?

The IUPAC name of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate (CID 165294651) is [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate.

What is the SMILES notation for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate?

The canonical SMILES for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate?

The InChIKey is SKHGJXZHTCWWFC-RXDWAHLKSA-N. The full InChI is InChI=1S/C66H108O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-39-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-38-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-28,30-31,33-34,36-38,41,44,63H,4-6,8-9,11-14,17,20-23,29,32,35,39-40,42-43,45-62H2,1-3H3/b10-7-,18-15-,19-16-,27-24-,28-25-,31-30-,34-33-,37-36-,38-26-,44-41-.

What are the key properties of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate?

[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate has a molecular weight of 997.58 g/mol, XLogP of 20.04, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate is sourced from PubChem (CID 165294651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).