[2-heptadecanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C56H94O6 — CID 138178442

About [2-heptadecanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[2-heptadecanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 138178442) has the molecular formula C56H94O6 and a molecular weight of 863.36 g/mol. Its IUPAC name is [2-heptadecanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [2-heptadecanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 138178442
• Molecular Formula: C56H94O6
• Molecular Weight: 863.36 g/mol
• Exact Mass: 862.71
• IUPAC Name: [2-heptadecanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H94O6/c1-4-7-10-13-16-19-22-25-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,29-30,32-33,37,39-40,42,53H,4-6,8-9,11-15,17-18,20-24,26,28,31,34-36,38,41,43-52H2,1-3H3/b10-7-,19-16-,27-25-,32-29-,33-30-,40-37-,42-39-
• InChIKey: IMKQYFVJODNJFB-AOSBZHGCSA-N
• XLogP: 16.81
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.36
LogP ≤ 5	16.81
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 [2-heptadecanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [2-heptadecanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 138178442) is [2-heptadecanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [2-heptadecanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [2-heptadecanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [2-heptadecanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is IMKQYFVJODNJFB-AOSBZHGCSA-N. The full InChI is InChI=1S/C56H94O6/c1-4-7-10-13-16-19-22-25-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,29-30,32-33,37,39-40,42,53H,4-6,8-9,11-15,17-18,20-24,26,28,31,34-36,38,41,43-52H2,1-3H3/b10-7-,19-16-,27-25-,32-29-,33-30-,40-37-,42-39-.

What are the key properties of [2-heptadecanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

[2-heptadecanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 863.36 g/mol, XLogP of 16.81, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-heptadecanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 138178442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).