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

C67H112O6 — CID 165233515

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

[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate (PubChem CID 165233515) has the molecular formula C67H112O6 and a molecular weight of 1013.63 g/mol. Its IUPAC name is [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate
• PubChem CID: 165233515
• Molecular Formula: C67H112O6
• Molecular Weight: 1013.63 g/mol
• Exact Mass: 1012.85
• IUPAC Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C67H112O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-40-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-39-29-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-25,27-29,31-32,34-35,37-39,64H,4-6,8-9,11-14,17,20-23,26,30,33,36,40-63H2,1-3H3/b10-7-,18-15-,19-16-,27-24-,28-25-,32-31-,35-34-,38-37-,39-29-
• InChIKey: JCHIPLNENRTXOJ-ZJLJFVGDSA-N
• XLogP: 20.65
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.63
LogP ≤ 5	20.65
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)-nonadec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate?

The IUPAC name of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate (CID 165233515) is [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate.

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

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

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

The InChIKey is JCHIPLNENRTXOJ-ZJLJFVGDSA-N. The full InChI is InChI=1S/C67H112O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-40-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-39-29-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-25,27-29,31-32,34-35,37-39,64H,4-6,8-9,11-14,17,20-23,26,30,33,36,40-63H2,1-3H3/b10-7-,18-15-,19-16-,27-24-,28-25-,32-31-,35-34-,38-37-,39-29-.

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

[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate has a molecular weight of 1013.63 g/mol, XLogP of 20.65, 54 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)-nonadec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate is sourced from PubChem (CID 165233515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).