15-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid

C37H60O4 — CID 171117684

About 15-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid

15-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid (PubChem CID 171117684) has the molecular formula C37H60O4 and a molecular weight of 568.88 g/mol. Its IUPAC name is 15-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid.

Molecular Properties

• Compound Name: 15-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid
• PubChem CID: 171117684
• Molecular Formula: C37H60O4
• Molecular Weight: 568.88 g/mol
• Exact Mass: 568.45
• IUPAC Name: 15-[(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)OCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C37H60O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-31-34-37(40)41-35-32-29-26-23-20-17-16-18-21-24-27-30-33-36(38)39/h3-4,6-7,9-10,12-13,15,19,25,28H,2,5,8,11,14,16-18,20-24,26-27,29-35H2,1H3,(H,38,39)/b4-3-,7-6-,10-9-,13-12-,19-15-,28-25-
• InChIKey: YTKCVVXQLZXQFR-RBWOYGIRSA-N
• XLogP: 11.16
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 29
• 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 15-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid?

The IUPAC name of 15-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid (CID 171117684) is 15-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid.

What is the SMILES notation for 15-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid?

The canonical SMILES for 15-[(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)OCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of 15-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid?

The InChIKey is YTKCVVXQLZXQFR-RBWOYGIRSA-N. The full InChI is InChI=1S/C37H60O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-31-34-37(40)41-35-32-29-26-23-20-17-16-18-21-24-27-30-33-36(38)39/h3-4,6-7,9-10,12-13,15,19,25,28H,2,5,8,11,14,16-18,20-24,26-27,29-35H2,1H3,(H,38,39)/b4-3-,7-6-,10-9-,13-12-,19-15-,28-25-.

What are the key properties of 15-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid?

15-[(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, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid is sourced from PubChem (CID 171117684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).