9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyhexadecanoic acid

C38H64O4 — CID 134746949

About 9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyhexadecanoic acid

9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyhexadecanoic acid (PubChem CID 134746949) has the molecular formula C38H64O4 and a molecular weight of 584.93 g/mol. Its IUPAC name is 9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyhexadecanoic acid.

Molecular Properties

• Compound Name: 9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyhexadecanoic acid
• PubChem CID: 134746949
• Molecular Formula: C38H64O4
• Molecular Weight: 584.93 g/mol
• Exact Mass: 584.48
• IUPAC Name: 9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyhexadecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCCCCCC)CCCCCCCC(=O)O
• InChI: InChI=1S/C38H64O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-35-38(41)42-36(32-28-24-8-6-4-2)33-29-25-23-26-30-34-37(39)40/h5,7,10-11,13-14,16-17,19-20,36H,3-4,6,8-9,12,15,18,21-35H2,1-2H3,(H,39,40)/b7-5-,11-10-,14-13-,17-16-,20-19-
• InChIKey: LKIQLQCCFNDEDF-GJCLIZKUSA-N
• XLogP: 11.78
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 30
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.93
LogP ≤ 5	11.78
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 9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyhexadecanoic acid?

The IUPAC name of 9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyhexadecanoic acid (CID 134746949) is 9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyhexadecanoic acid.

What is the SMILES notation for 9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyhexadecanoic acid?

The canonical SMILES for 9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyhexadecanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCCCCCC)CCCCCCCC(=O)O.

What is the InChIKey of 9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyhexadecanoic acid?

The InChIKey is LKIQLQCCFNDEDF-GJCLIZKUSA-N. The full InChI is InChI=1S/C38H64O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-35-38(41)42-36(32-28-24-8-6-4-2)33-29-25-23-26-30-34-37(39)40/h5,7,10-11,13-14,16-17,19-20,36H,3-4,6,8-9,12,15,18,21-35H2,1-2H3,(H,39,40)/b7-5-,11-10-,14-13-,17-16-,20-19-.

What are the key properties of 9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyhexadecanoic acid?

9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyhexadecanoic acid has a molecular weight of 584.93 g/mol, XLogP of 11.78, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyhexadecanoic acid is sourced from PubChem (CID 134746949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).