(8Z,11Z,14Z,17Z)-7-[(Z)-icos-11-enoyl]oxyicosa-8,11,14,17-tetraenoic acid

C40H68O4 — CID 138261501

About (8Z,11Z,14Z,17Z)-7-[(Z)-icos-11-enoyl]oxyicosa-8,11,14,17-tetraenoic acid

(8Z,11Z,14Z,17Z)-7-[(Z)-icos-11-enoyl]oxyicosa-8,11,14,17-tetraenoic acid (PubChem CID 138261501) has the molecular formula C40H68O4 and a molecular weight of 612.98 g/mol. Its IUPAC name is (8Z,11Z,14Z,17Z)-7-[(Z)-icos-11-enoyl]oxyicosa-8,11,14,17-tetraenoic acid.

Molecular Properties

• Compound Name: (8Z,11Z,14Z,17Z)-7-[(Z)-icos-11-enoyl]oxyicosa-8,11,14,17-tetraenoic acid
• PubChem CID: 138261501
• Molecular Formula: C40H68O4
• Molecular Weight: 612.98 g/mol
• Exact Mass: 612.51
• IUPAC Name: (8Z,11Z,14Z,17Z)-7-[(Z)-icos-11-enoyl]oxyicosa-8,11,14,17-tetraenoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C(CCCCCC(=O)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C40H68O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-33-37-40(43)44-38(35-31-29-32-36-39(41)42)34-30-27-25-23-21-14-12-10-8-6-4-2/h6,8,12,14,16-17,23,25,30,34,38H,3-5,7,9-11,13,15,18-22,24,26-29,31-33,35-37H2,1-2H3,(H,41,42)/b8-6-,14-12-,17-16-,25-23-,34-30-
• InChIKey: SKACGMROBYJPCI-KOGGKLGZSA-N
• XLogP: 12.56
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 32
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.98
LogP ≤ 5	12.56
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 (8Z,11Z,14Z,17Z)-7-[(Z)-icos-11-enoyl]oxyicosa-8,11,14,17-tetraenoic acid?

The IUPAC name of (8Z,11Z,14Z,17Z)-7-[(Z)-icos-11-enoyl]oxyicosa-8,11,14,17-tetraenoic acid (CID 138261501) is (8Z,11Z,14Z,17Z)-7-[(Z)-icos-11-enoyl]oxyicosa-8,11,14,17-tetraenoic acid.

What is the SMILES notation for (8Z,11Z,14Z,17Z)-7-[(Z)-icos-11-enoyl]oxyicosa-8,11,14,17-tetraenoic acid?

The canonical SMILES for (8Z,11Z,14Z,17Z)-7-[(Z)-icos-11-enoyl]oxyicosa-8,11,14,17-tetraenoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C(CCCCCC(=O)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of (8Z,11Z,14Z,17Z)-7-[(Z)-icos-11-enoyl]oxyicosa-8,11,14,17-tetraenoic acid?

The InChIKey is SKACGMROBYJPCI-KOGGKLGZSA-N. The full InChI is InChI=1S/C40H68O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-33-37-40(43)44-38(35-31-29-32-36-39(41)42)34-30-27-25-23-21-14-12-10-8-6-4-2/h6,8,12,14,16-17,23,25,30,34,38H,3-5,7,9-11,13,15,18-22,24,26-29,31-33,35-37H2,1-2H3,(H,41,42)/b8-6-,14-12-,17-16-,25-23-,34-30-.

What are the key properties of (8Z,11Z,14Z,17Z)-7-[(Z)-icos-11-enoyl]oxyicosa-8,11,14,17-tetraenoic acid?

(8Z,11Z,14Z,17Z)-7-[(Z)-icos-11-enoyl]oxyicosa-8,11,14,17-tetraenoic acid has a molecular weight of 612.98 g/mol, XLogP of 12.56, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8Z,11Z,14Z,17Z)-7-[(Z)-icos-11-enoyl]oxyicosa-8,11,14,17-tetraenoic acid is sourced from PubChem (CID 138261501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).