8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyheptadecanoic acid

C39H66O4 — CID 134766628

About 8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyheptadecanoic acid

8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyheptadecanoic acid (PubChem CID 134766628) has the molecular formula C39H66O4 and a molecular weight of 598.95 g/mol. Its IUPAC name is 8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyheptadecanoic acid.

Molecular Properties

• Compound Name: 8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyheptadecanoic acid
• PubChem CID: 134766628
• Molecular Formula: C39H66O4
• Molecular Weight: 598.95 g/mol
• Exact Mass: 598.50
• IUPAC Name: 8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyheptadecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCCCCCCCC)CCCCCCC(=O)O
• InChI: InChI=1S/C39H66O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-32-36-39(42)43-37(33-29-25-23-10-8-6-4-2)34-30-27-28-31-35-38(40)41/h5,7,11-12,14-15,17-18,20-21,37H,3-4,6,8-10,13,16,19,22-36H2,1-2H3,(H,40,41)/b7-5-,12-11-,15-14-,18-17-,21-20-
• InChIKey: SHLNIGBEDKWXCN-TYBQXOFFSA-N
• XLogP: 12.17
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 31
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.95
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyheptadecanoic acid?

The IUPAC name of 8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyheptadecanoic acid (CID 134766628) is 8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyheptadecanoic acid.

What is the SMILES notation for 8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyheptadecanoic acid?

The canonical SMILES for 8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyheptadecanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCCCCCCCC)CCCCCCC(=O)O.

What is the InChIKey of 8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyheptadecanoic acid?

The InChIKey is SHLNIGBEDKWXCN-TYBQXOFFSA-N. The full InChI is InChI=1S/C39H66O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-32-36-39(42)43-37(33-29-25-23-10-8-6-4-2)34-30-27-28-31-35-38(40)41/h5,7,11-12,14-15,17-18,20-21,37H,3-4,6,8-10,13,16,19,22-36H2,1-2H3,(H,40,41)/b7-5-,12-11-,15-14-,18-17-,21-20-.

What are the key properties of 8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyheptadecanoic acid?

8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyheptadecanoic acid has a molecular weight of 598.95 g/mol, XLogP of 12.17, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyheptadecanoic acid is sourced from PubChem (CID 134766628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).