6-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyicosanoic acid

C40H68O4 — CID 134739388

About 6-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyicosanoic acid

6-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyicosanoic acid (PubChem CID 134739388) has the molecular formula C40H68O4 and a molecular weight of 612.98 g/mol. Its IUPAC name is 6-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyicosanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyicosanoic acid
• PubChem CID: 134739388
• Molecular Formula: C40H68O4
• Molecular Weight: 612.98 g/mol
• Exact Mass: 612.51
• IUPAC Name: 6-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyicosanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CCCCCCCCCCCCCC)CCCCC(=O)O
• InChI: InChI=1S/C40H68O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-37-40(43)44-38(35-32-33-36-39(41)42)34-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,25,27,38H,3-4,6,8-10,12,14-16,19,22-24,26,28-37H2,1-2H3,(H,41,42)/b7-5-,13-11-,18-17-,21-20-,27-25-
• InChIKey: ITTWIKLOQAHSDX-PARIFVSLSA-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 6-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyicosanoic acid?

The IUPAC name of 6-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyicosanoic acid (CID 134739388) is 6-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyicosanoic acid.

What is the SMILES notation for 6-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyicosanoic acid?

The canonical SMILES for 6-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyicosanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CCCCCCCCCCCCCC)CCCCC(=O)O.

What is the InChIKey of 6-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyicosanoic acid?

The InChIKey is ITTWIKLOQAHSDX-PARIFVSLSA-N. The full InChI is InChI=1S/C40H68O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-37-40(43)44-38(35-32-33-36-39(41)42)34-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,25,27,38H,3-4,6,8-10,12,14-16,19,22-24,26,28-37H2,1-2H3,(H,41,42)/b7-5-,13-11-,18-17-,21-20-,27-25-.

What are the key properties of 6-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyicosanoic acid?

6-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyicosanoic 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 6-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyicosanoic acid is sourced from PubChem (CID 134739388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).