12-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid

C38H66O4 — CID 134730897

About 12-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid

12-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid (PubChem CID 134730897) has the molecular formula C38H66O4 and a molecular weight of 586.94 g/mol. Its IUPAC name is 12-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid.

Molecular Properties

• Compound Name: 12-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid
• PubChem CID: 134730897
• Molecular Formula: C38H66O4
• Molecular Weight: 586.94 g/mol
• Exact Mass: 586.50
• IUPAC Name: 12-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCCC)CCCCCCCCCCC(=O)O
• InChI: InChI=1S/C38H66O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-35-38(41)42-36(32-6-4-2)33-29-26-23-21-22-24-27-30-34-37(39)40/h9-10,12-13,15-16,18-19,36H,3-8,11,14,17,20-35H2,1-2H3,(H,39,40)/b10-9-,13-12-,16-15-,19-18-
• InChIKey: FUNBFVYOYLTZCZ-SNPVRQPZSA-N
• XLogP: 12.00
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 31
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.94
LogP ≤ 5	12.00
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 12-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid?

The IUPAC name of 12-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid (CID 134730897) is 12-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid.

What is the SMILES notation for 12-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid?

The canonical SMILES for 12-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCCC)CCCCCCCCCCC(=O)O.

What is the InChIKey of 12-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid?

The InChIKey is FUNBFVYOYLTZCZ-SNPVRQPZSA-N. The full InChI is InChI=1S/C38H66O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-35-38(41)42-36(32-6-4-2)33-29-26-23-21-22-24-27-30-34-37(39)40/h9-10,12-13,15-16,18-19,36H,3-8,11,14,17,20-35H2,1-2H3,(H,39,40)/b10-9-,13-12-,16-15-,19-18-.

What are the key properties of 12-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid?

12-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid has a molecular weight of 586.94 g/mol, XLogP of 12.00, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid is sourced from PubChem (CID 134730897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).