(12Z,15Z,18Z,21Z)-9-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosa-12,15,18,21-tetraenoic acid

C44H72O4 — CID 138152480

About (12Z,15Z,18Z,21Z)-9-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosa-12,15,18,21-tetraenoic acid

(12Z,15Z,18Z,21Z)-9-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosa-12,15,18,21-tetraenoic acid (PubChem CID 138152480) has the molecular formula C44H72O4 and a molecular weight of 665.06 g/mol. Its IUPAC name is (12Z,15Z,18Z,21Z)-9-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosa-12,15,18,21-tetraenoic acid.

Molecular Properties

• Compound Name: (12Z,15Z,18Z,21Z)-9-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosa-12,15,18,21-tetraenoic acid
• PubChem CID: 138152480
• Molecular Formula: C44H72O4
• Molecular Weight: 665.06 g/mol
• Exact Mass: 664.54
• IUPAC Name: (12Z,15Z,18Z,21Z)-9-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosa-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)CCCCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C44H72O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-33-37-41-44(47)48-42(39-35-31-29-32-36-40-43(45)46)38-34-30-27-25-23-21-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,21,23,27,30,42H,3-4,9-10,15-16,19-20,22,24-26,28-29,31-41H2,1-2H3,(H,45,46)/b7-5-,8-6-,13-11-,14-12-,18-17-,23-21-,30-27-
• InChIKey: FJMDRAWJTZWBLX-ATUHWPGSSA-N
• XLogP: 13.67
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 34
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.06
LogP ≤ 5	13.67
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-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosa-12,15,18,21-tetraenoic acid?

The IUPAC name of (12Z,15Z,18Z,21Z)-9-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosa-12,15,18,21-tetraenoic acid (CID 138152480) is (12Z,15Z,18Z,21Z)-9-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosa-12,15,18,21-tetraenoic acid.

What is the SMILES notation for (12Z,15Z,18Z,21Z)-9-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosa-12,15,18,21-tetraenoic acid?

The canonical SMILES for (12Z,15Z,18Z,21Z)-9-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosa-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)CCCCCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of (12Z,15Z,18Z,21Z)-9-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosa-12,15,18,21-tetraenoic acid?

The InChIKey is FJMDRAWJTZWBLX-ATUHWPGSSA-N. The full InChI is InChI=1S/C44H72O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-33-37-41-44(47)48-42(39-35-31-29-32-36-40-43(45)46)38-34-30-27-25-23-21-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,21,23,27,30,42H,3-4,9-10,15-16,19-20,22,24-26,28-29,31-41H2,1-2H3,(H,45,46)/b7-5-,8-6-,13-11-,14-12-,18-17-,23-21-,30-27-.

What are the key properties of (12Z,15Z,18Z,21Z)-9-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosa-12,15,18,21-tetraenoic acid?

(12Z,15Z,18Z,21Z)-9-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosa-12,15,18,21-tetraenoic acid has a molecular weight of 665.06 g/mol, XLogP of 13.67, 34 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-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosa-12,15,18,21-tetraenoic acid is sourced from PubChem (CID 138152480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).