(12Z,15Z,18Z,21Z)-9-pentadecanoyloxytetracosa-12,15,18,21-tetraenoic acid

C39H68O4 — CID 138177877

About (12Z,15Z,18Z,21Z)-9-pentadecanoyloxytetracosa-12,15,18,21-tetraenoic acid

(12Z,15Z,18Z,21Z)-9-pentadecanoyloxytetracosa-12,15,18,21-tetraenoic acid (PubChem CID 138177877) has the molecular formula C39H68O4 and a molecular weight of 600.97 g/mol. Its IUPAC name is (12Z,15Z,18Z,21Z)-9-pentadecanoyloxytetracosa-12,15,18,21-tetraenoic acid.

Molecular Properties

• Compound Name: (12Z,15Z,18Z,21Z)-9-pentadecanoyloxytetracosa-12,15,18,21-tetraenoic acid
• PubChem CID: 138177877
• Molecular Formula: C39H68O4
• Molecular Weight: 600.97 g/mol
• Exact Mass: 600.51
• IUPAC Name: (12Z,15Z,18Z,21Z)-9-pentadecanoyloxytetracosa-12,15,18,21-tetraenoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C39H68O4/c1-3-5-7-9-11-13-15-17-18-20-22-25-29-33-37(34-30-26-24-27-31-35-38(40)41)43-39(42)36-32-28-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,22,25,37H,3-4,6,8-10,12,14-16,19-21,23-24,26-36H2,1-2H3,(H,40,41)/b7-5-,13-11-,18-17-,25-22-
• InChIKey: IKPQGQAHBDKREN-QRVQBBQLSA-N
• XLogP: 12.39
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 32
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.97
LogP ≤ 5	12.39
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 (12Z,15Z,18Z,21Z)-9-pentadecanoyloxytetracosa-12,15,18,21-tetraenoic acid?

The IUPAC name of (12Z,15Z,18Z,21Z)-9-pentadecanoyloxytetracosa-12,15,18,21-tetraenoic acid (CID 138177877) is (12Z,15Z,18Z,21Z)-9-pentadecanoyloxytetracosa-12,15,18,21-tetraenoic acid.

What is the SMILES notation for (12Z,15Z,18Z,21Z)-9-pentadecanoyloxytetracosa-12,15,18,21-tetraenoic acid?

The canonical SMILES for (12Z,15Z,18Z,21Z)-9-pentadecanoyloxytetracosa-12,15,18,21-tetraenoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of (12Z,15Z,18Z,21Z)-9-pentadecanoyloxytetracosa-12,15,18,21-tetraenoic acid?

The InChIKey is IKPQGQAHBDKREN-QRVQBBQLSA-N. The full InChI is InChI=1S/C39H68O4/c1-3-5-7-9-11-13-15-17-18-20-22-25-29-33-37(34-30-26-24-27-31-35-38(40)41)43-39(42)36-32-28-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,22,25,37H,3-4,6,8-10,12,14-16,19-21,23-24,26-36H2,1-2H3,(H,40,41)/b7-5-,13-11-,18-17-,25-22-.

What are the key properties of (12Z,15Z,18Z,21Z)-9-pentadecanoyloxytetracosa-12,15,18,21-tetraenoic acid?

(12Z,15Z,18Z,21Z)-9-pentadecanoyloxytetracosa-12,15,18,21-tetraenoic acid has a molecular weight of 600.97 g/mol, XLogP of 12.39, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z,15Z,18Z,21Z)-9-pentadecanoyloxytetracosa-12,15,18,21-tetraenoic acid is sourced from PubChem (CID 138177877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).