6-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxydocosanoic acid

C44H76O4 — CID 134736535

About 6-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxydocosanoic acid

6-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxydocosanoic acid (PubChem CID 134736535) has the molecular formula C44H76O4 and a molecular weight of 669.09 g/mol. Its IUPAC name is 6-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxydocosanoic acid.

Molecular Properties

• Compound Name: 6-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxydocosanoic acid
• PubChem CID: 134736535
• Molecular Formula: C44H76O4
• Molecular Weight: 669.09 g/mol
• Exact Mass: 668.57
• IUPAC Name: 6-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxydocosanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCCCCCCCCCCCCCCC)CCCCC(=O)O
• InChI: InChI=1S/C44H76O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-41-44(47)48-42(39-36-37-40-43(45)46)38-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-41H2,1-2H3,(H,45,46)/b7-5-,13-11-,19-17-,22-21-,27-25-
• InChIKey: HTOMKMYYFHXOJQ-ZAAHLRFRSA-N
• XLogP: 14.12
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 36
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.09
LogP ≤ 5	14.12
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-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxydocosanoic acid?

The IUPAC name of 6-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxydocosanoic acid (CID 134736535) is 6-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxydocosanoic acid.

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

The canonical SMILES for 6-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxydocosanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCCCCCCCCCCCCCCC)CCCCC(=O)O.

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

The InChIKey is HTOMKMYYFHXOJQ-ZAAHLRFRSA-N. The full InChI is InChI=1S/C44H76O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-41-44(47)48-42(39-36-37-40-43(45)46)38-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-41H2,1-2H3,(H,45,46)/b7-5-,13-11-,19-17-,22-21-,27-25-.

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

6-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxydocosanoic acid has a molecular weight of 669.09 g/mol, XLogP of 14.12, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxydocosanoic acid is sourced from PubChem (CID 134736535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).