6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid

C40H66O4 — CID 134728178

About 6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid

6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid (PubChem CID 134728178) has the molecular formula C40H66O4 and a molecular weight of 610.96 g/mol. Its IUPAC name is 6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid.

Molecular Properties

• Compound Name: 6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid
• PubChem CID: 134728178
• Molecular Formula: C40H66O4
• Molecular Weight: 610.96 g/mol
• Exact Mass: 610.50
• IUPAC Name: 6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CCCCCCCCCCCC)CCCCC(=O)O
• InChI: InChI=1S/C40H66O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-37-40(43)44-38(35-32-33-36-39(41)42)34-30-28-26-24-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,27,29,38H,3-4,6,8-10,12,14-15,18,21,24-26,28,30-37H2,1-2H3,(H,41,42)/b7-5-,13-11-,17-16-,20-19-,23-22-,29-27-
• InChIKey: DVRPNNWGRCPFCZ-ACOVZCEQSA-N
• XLogP: 12.33
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 31
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.96
LogP ≤ 5	12.33
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 6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid?

The IUPAC name of 6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid (CID 134728178) is 6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid.

What is the SMILES notation for 6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid?

The canonical SMILES for 6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CCCCCCCCCCCC)CCCCC(=O)O.

What is the InChIKey of 6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid?

The InChIKey is DVRPNNWGRCPFCZ-ACOVZCEQSA-N. The full InChI is InChI=1S/C40H66O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-37-40(43)44-38(35-32-33-36-39(41)42)34-30-28-26-24-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,27,29,38H,3-4,6,8-10,12,14-15,18,21,24-26,28,30-37H2,1-2H3,(H,41,42)/b7-5-,13-11-,17-16-,20-19-,23-22-,29-27-.

What are the key properties of 6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid?

6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid has a molecular weight of 610.96 g/mol, XLogP of 12.33, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid is sourced from PubChem (CID 134728178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).