14-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctadecanoic acid

C40H68O4 — CID 134748512

About 14-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctadecanoic acid

14-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctadecanoic acid (PubChem CID 134748512) has the molecular formula C40H68O4 and a molecular weight of 612.98 g/mol. Its IUPAC name is 14-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctadecanoic acid.

Molecular Properties

• Compound Name: 14-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctadecanoic acid
• PubChem CID: 134748512
• Molecular Formula: C40H68O4
• Molecular Weight: 612.98 g/mol
• Exact Mass: 612.51
• IUPAC Name: 14-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctadecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCCC)CCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C40H68O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-37-40(43)44-38(34-6-4-2)35-31-28-25-22-20-21-23-26-29-32-36-39(41)42/h5,7,9-10,12-13,15-16,18-19,38H,3-4,6,8,11,14,17,20-37H2,1-2H3,(H,41,42)/b7-5-,10-9-,13-12-,16-15-,19-18-
• InChIKey: LYLRDUZNGSLBFC-CZESKWGWSA-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 14-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctadecanoic acid?

The IUPAC name of 14-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctadecanoic acid (CID 134748512) is 14-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctadecanoic acid.

What is the SMILES notation for 14-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctadecanoic acid?

The canonical SMILES for 14-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctadecanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCCC)CCCCCCCCCCCCC(=O)O.

What is the InChIKey of 14-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctadecanoic acid?

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

What are the key properties of 14-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctadecanoic acid?

14-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctadecanoic 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 14-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctadecanoic acid is sourced from PubChem (CID 134748512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).