[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptacosanoate

C67H118O6 — CID 165206523

About [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptacosanoate

[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptacosanoate (PubChem CID 165206523) has the molecular formula C67H118O6 and a molecular weight of 1019.67 g/mol. Its IUPAC name is [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptacosanoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptacosanoate
• PubChem CID: 165206523
• Molecular Formula: C67H118O6
• Molecular Weight: 1019.67 g/mol
• Exact Mass: 1018.89
• IUPAC Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C67H118O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-38-39-42-45-48-51-54-57-60-66(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)61-58-55-52-49-46-43-40-37-29-26-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,24,26-27,29,40,43,64H,4-7,9-10,12-14,16,19,21-23,25,28,30-39,41-42,44-63H2,1-3H3/b11-8-,18-15-,20-17-,27-24-,29-26-,43-40-
• InChIKey: DYWWKXUTWGNPFO-SRGMASFDSA-N
• XLogP: 21.33
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.67
LogP ≤ 5	21.33
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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptacosanoate?

The IUPAC name of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptacosanoate (CID 165206523) is [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptacosanoate.

What is the SMILES notation for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptacosanoate?

The canonical SMILES for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptacosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptacosanoate?

The InChIKey is DYWWKXUTWGNPFO-SRGMASFDSA-N. The full InChI is InChI=1S/C67H118O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-38-39-42-45-48-51-54-57-60-66(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)61-58-55-52-49-46-43-40-37-29-26-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,24,26-27,29,40,43,64H,4-7,9-10,12-14,16,19,21-23,25,28,30-39,41-42,44-63H2,1-3H3/b11-8-,18-15-,20-17-,27-24-,29-26-,43-40-.

What are the key properties of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptacosanoate?

[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptacosanoate has a molecular weight of 1019.67 g/mol, XLogP of 21.33, 57 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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptacosanoate is sourced from PubChem (CID 165206523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).