[2-heptadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C54H90O6 — CID 138161691

About [2-heptadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[2-heptadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 138161691) has the molecular formula C54H90O6 and a molecular weight of 835.31 g/mol. Its IUPAC name is [2-heptadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [2-heptadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 138161691
• Molecular Formula: C54H90O6
• Molecular Weight: 835.31 g/mol
• Exact Mass: 834.67
• IUPAC Name: [2-heptadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-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)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H90O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,21,24,26,28,30-31,35,38,51H,4-6,8-9,11-14,17,20,22-23,25,27,29,32-34,36-37,39-50H2,1-3H3/b10-7-,18-15-,19-16-,26-24-,30-28-,31-21-,38-35-
• InChIKey: GMMNEDHJZNCBDG-IFQCSYKVSA-N
• XLogP: 16.03
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.31
LogP ≤ 5	16.03
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-heptadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [2-heptadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 138161691) is [2-heptadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [2-heptadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [2-heptadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-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)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [2-heptadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is GMMNEDHJZNCBDG-IFQCSYKVSA-N. The full InChI is InChI=1S/C54H90O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,21,24,26,28,30-31,35,38,51H,4-6,8-9,11-14,17,20,22-23,25,27,29,32-34,36-37,39-50H2,1-3H3/b10-7-,18-15-,19-16-,26-24-,30-28-,31-21-,38-35-.

What are the key properties of [2-heptadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

[2-heptadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 835.31 g/mol, XLogP of 16.03, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-heptadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 138161691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).