9-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxytricosanoic acid

C45H80O4 — CID 138152537

About 9-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxytricosanoic acid

9-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxytricosanoic acid (PubChem CID 138152537) has the molecular formula C45H80O4 and a molecular weight of 685.13 g/mol. Its IUPAC name is 9-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxytricosanoic acid.

Molecular Properties

• Compound Name: 9-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxytricosanoic acid
• PubChem CID: 138152537
• Molecular Formula: C45H80O4
• Molecular Weight: 685.13 g/mol
• Exact Mass: 684.61
• IUPAC Name: 9-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxytricosanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CCCCCCCC(=O)O
• InChI: InChI=1S/C45H80O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-34-38-42-45(48)49-43(40-36-32-30-33-37-41-44(46)47)39-35-31-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,43H,3-4,6,8-10,12,14-16,19,22-42H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-17-,21-20-
• InChIKey: FJQLLPKICHNJTR-BHYOAKPMSA-N
• XLogP: 14.73
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 38
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.13
LogP ≤ 5	14.73
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 9-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxytricosanoic acid?

The IUPAC name of 9-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxytricosanoic acid (CID 138152537) is 9-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxytricosanoic acid.

What is the SMILES notation for 9-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxytricosanoic acid?

The canonical SMILES for 9-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxytricosanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CCCCCCCC(=O)O.

What is the InChIKey of 9-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxytricosanoic acid?

The InChIKey is FJQLLPKICHNJTR-BHYOAKPMSA-N. The full InChI is InChI=1S/C45H80O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-34-38-42-45(48)49-43(40-36-32-30-33-37-41-44(46)47)39-35-31-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,43H,3-4,6,8-10,12,14-16,19,22-42H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-17-,21-20-.

What are the key properties of 9-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxytricosanoic acid?

9-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxytricosanoic acid has a molecular weight of 685.13 g/mol, XLogP of 14.73, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxytricosanoic acid is sourced from PubChem (CID 138152537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).