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

C40H66O4 — CID 134786007

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

10-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid (PubChem CID 134786007) has the molecular formula C40H66O4 and a molecular weight of 610.96 g/mol. Its IUPAC name is 10-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid.

Molecular Properties

• Compound Name: 10-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid
• PubChem CID: 134786007
• Molecular Formula: C40H66O4
• Molecular Weight: 610.96 g/mol
• Exact Mass: 610.50
• IUPAC Name: 10-[(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(CCCCCCCC)CCCCCCCCC(=O)O
• InChI: InChI=1S/C40H66O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-29-33-37-40(43)44-38(34-30-26-10-8-6-4-2)35-31-27-24-25-28-32-36-39(41)42/h5,7,11-12,14-15,17-18,20-21,23,29,38H,3-4,6,8-10,13,16,19,22,24-28,30-37H2,1-2H3,(H,41,42)/b7-5-,12-11-,15-14-,18-17-,21-20-,29-23-
• InChIKey: ZYBSJTAYWATPEZ-JGHKAWMUSA-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 10-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid?

The IUPAC name of 10-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid (CID 134786007) is 10-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid.

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

The canonical SMILES for 10-[(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(CCCCCCCC)CCCCCCCCC(=O)O.

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

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

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

10-[(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 10-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid is sourced from PubChem (CID 134786007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).