12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid

C37H60O4 — CID 134725433

About 12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid

12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid (PubChem CID 134725433) has the molecular formula C37H60O4 and a molecular weight of 568.88 g/mol. Its IUPAC name is 12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid.

Molecular Properties

• Compound Name: 12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid
• PubChem CID: 134725433
• Molecular Formula: C37H60O4
• Molecular Weight: 568.88 g/mol
• Exact Mass: 568.45
• IUPAC Name: 12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CCC)CCCCCCCCCCC(=O)O
• InChI: InChI=1S/C37H60O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-34-37(40)41-35(31-4-2)32-28-25-22-20-21-23-26-29-33-36(38)39/h5-6,8-9,11-12,14-15,17-18,24,27,35H,3-4,7,10,13,16,19-23,25-26,28-34H2,1-2H3,(H,38,39)/b6-5-,9-8-,12-11-,15-14-,18-17-,27-24-
• InChIKey: CWALFLQBKQIXMP-GNWWUHMJSA-N
• XLogP: 11.16
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 28
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.88
LogP ≤ 5	11.16
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-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid?

The IUPAC name of 12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid (CID 134725433) is 12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid.

What is the SMILES notation for 12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid?

The canonical SMILES for 12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CCC)CCCCCCCCCCC(=O)O.

What is the InChIKey of 12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid?

The InChIKey is CWALFLQBKQIXMP-GNWWUHMJSA-N. The full InChI is InChI=1S/C37H60O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-34-37(40)41-35(31-4-2)32-28-25-22-20-21-23-26-29-33-36(38)39/h5-6,8-9,11-12,14-15,17-18,24,27,35H,3-4,7,10,13,16,19-23,25-26,28-34H2,1-2H3,(H,38,39)/b6-5-,9-8-,12-11-,15-14-,18-17-,27-24-.

What are the key properties of 12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid?

12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid has a molecular weight of 568.88 g/mol, XLogP of 11.16, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid is sourced from PubChem (CID 134725433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).