3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid

C28H42O4 — CID 171117402

About 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid

3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid (PubChem CID 171117402) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid.

Molecular Properties

• Compound Name: 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid
• PubChem CID: 171117402
• Molecular Formula: C28H42O4
• Molecular Weight: 442.64 g/mol
• Exact Mass: 442.31
• IUPAC Name: 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CCC)CC(=O)O
• InChI: InChI=1S/C28H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28(31)32-26(23-4-2)25-27(29)30/h5-6,8-9,11-12,14-15,17-18,20-21,26H,3-4,7,10,13,16,19,22-25H2,1-2H3,(H,29,30)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
• InChIKey: PHANCPFJDAGVLQ-YNUSHXQLSA-N
• XLogP: 7.65
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.64
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid?

The IUPAC name of 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid (CID 171117402) is 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid.

What is the SMILES notation for 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid?

The canonical SMILES for 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CCC)CC(=O)O.

What is the InChIKey of 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid?

The InChIKey is PHANCPFJDAGVLQ-YNUSHXQLSA-N. The full InChI is InChI=1S/C28H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28(31)32-26(23-4-2)25-27(29)30/h5-6,8-9,11-12,14-15,17-18,20-21,26H,3-4,7,10,13,16,19,22-25H2,1-2H3,(H,29,30)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-.

What are the key properties of 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid?

3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid has a molecular weight of 442.64 g/mol, XLogP of 7.65, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid is sourced from PubChem (CID 171117402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).