8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid

C37H64O4 — CID 134736256

About 8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid

8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid (PubChem CID 134736256) has the molecular formula C37H64O4 and a molecular weight of 572.92 g/mol. Its IUPAC name is 8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid.

Molecular Properties

• Compound Name: 8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid
• PubChem CID: 134736256
• Molecular Formula: C37H64O4
• Molecular Weight: 572.92 g/mol
• Exact Mass: 572.48
• IUPAC Name: 8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCCCCCC)CCCCCCC(=O)O
• InChI: InChI=1S/C37H64O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30-34-37(40)41-35(31-27-23-8-6-4-2)32-28-25-26-29-33-36(38)39/h10-11,13-14,16-17,19-20,35H,3-9,12,15,18,21-34H2,1-2H3,(H,38,39)/b11-10-,14-13-,17-16-,20-19-
• InChIKey: HRAISSIMHKHRJX-AILJCPQKSA-N
• XLogP: 11.61
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 30
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.92
LogP ≤ 5	11.61
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 8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid?

The IUPAC name of 8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid (CID 134736256) is 8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid.

What is the SMILES notation for 8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid?

The canonical SMILES for 8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCCCCCC)CCCCCCC(=O)O.

What is the InChIKey of 8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid?

The InChIKey is HRAISSIMHKHRJX-AILJCPQKSA-N. The full InChI is InChI=1S/C37H64O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30-34-37(40)41-35(31-27-23-8-6-4-2)32-28-25-26-29-33-36(38)39/h10-11,13-14,16-17,19-20,35H,3-9,12,15,18,21-34H2,1-2H3,(H,38,39)/b11-10-,14-13-,17-16-,20-19-.

What are the key properties of 8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid?

8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid has a molecular weight of 572.92 g/mol, XLogP of 11.61, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid is sourced from PubChem (CID 134736256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).