3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctanoic acid

C30H48O4 — CID 171117514

About 3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctanoic acid

3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctanoic acid (PubChem CID 171117514) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is 3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctanoic acid.

Molecular Properties

• Compound Name: 3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctanoic acid
• PubChem CID: 171117514
• Molecular Formula: C30H48O4
• Molecular Weight: 472.71 g/mol
• Exact Mass: 472.36
• IUPAC Name: 3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCCCC)CC(=O)O
• InChI: InChI=1S/C30H48O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-30(33)34-28(27-29(31)32)25-23-6-4-2/h5,7,9-10,12-13,15-16,18-19,28H,3-4,6,8,11,14,17,20-27H2,1-2H3,(H,31,32)/b7-5-,10-9-,13-12-,16-15-,19-18-
• InChIKey: JIGLXHDFWUFRSA-CZESKWGWSA-N
• XLogP: 8.66
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 22
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.71
LogP ≤ 5	8.66
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 3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctanoic acid?

The IUPAC name of 3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctanoic acid (CID 171117514) is 3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctanoic acid.

What is the SMILES notation for 3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctanoic acid?

The canonical SMILES for 3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCCCC)CC(=O)O.

What is the InChIKey of 3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctanoic acid?

The InChIKey is JIGLXHDFWUFRSA-CZESKWGWSA-N. The full InChI is InChI=1S/C30H48O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-30(33)34-28(27-29(31)32)25-23-6-4-2/h5,7,9-10,12-13,15-16,18-19,28H,3-4,6,8,11,14,17,20-27H2,1-2H3,(H,31,32)/b7-5-,10-9-,13-12-,16-15-,19-18-.

What are the key properties of 3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctanoic acid?

3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctanoic acid has a molecular weight of 472.71 g/mol, XLogP of 8.66, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctanoic acid is sourced from PubChem (CID 171117514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).