[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C57H96O6 — CID 138223393

About [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 138223393) has the molecular formula C57H96O6 and a molecular weight of 877.39 g/mol. Its IUPAC name is [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 138223393
• Molecular Formula: C57H96O6
• Molecular Weight: 877.39 g/mol
• Exact Mass: 876.72
• IUPAC Name: [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (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)CCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\C=C/CCCCCCCCC
• InChI: InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27-28,30-33,36,38,41,54H,4-6,8-9,11-15,17-18,20-24,26,29,34-35,37,39-40,42-53H2,1-3H3/b10-7-,19-16-,27-25-,30-28-,32-31-,36-33-,41-38-
• InChIKey: NWEWMCFCVQZXKL-HLARRSOFSA-N
• XLogP: 17.20
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.39
LogP ≤ 5	17.20
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-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 138223393) is [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

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

The canonical SMILES for [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (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)CCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\C=C/CCCCCCCCC.

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

The InChIKey is NWEWMCFCVQZXKL-HLARRSOFSA-N. The full InChI is InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27-28,30-33,36,38,41,54H,4-6,8-9,11-15,17-18,20-24,26,29,34-35,37,39-40,42-53H2,1-3H3/b10-7-,19-16-,27-25-,30-28-,32-31-,36-33-,41-38-.

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

[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 877.39 g/mol, XLogP of 17.20, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 138223393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).