3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetradecanoic acid

C38H62O4 — CID 134722450

About 3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetradecanoic acid

3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetradecanoic acid (PubChem CID 134722450) has the molecular formula C38H62O4 and a molecular weight of 582.91 g/mol. Its IUPAC name is 3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetradecanoic acid.

Molecular Properties

• Compound Name: 3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetradecanoic acid
• PubChem CID: 134722450
• Molecular Formula: C38H62O4
• Molecular Weight: 582.91 g/mol
• Exact Mass: 582.46
• IUPAC Name: 3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetradecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O
• InChI: InChI=1S/C38H62O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-38(41)42-36(35-37(39)40)33-31-29-27-25-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,24,26,36H,3-4,6,8-10,12,14,17,20,23,25,27-35H2,1-2H3,(H,39,40)/b7-5-,13-11-,16-15-,19-18-,22-21-,26-24-
• InChIKey: BUPNZJMGEUTLTF-YSYMLXLISA-N
• XLogP: 11.55
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 29
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.91
LogP ≤ 5	11.55
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-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetradecanoic acid?

The IUPAC name of 3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetradecanoic acid (CID 134722450) is 3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetradecanoic acid.

What is the SMILES notation for 3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetradecanoic acid?

The canonical SMILES for 3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetradecanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O.

What is the InChIKey of 3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetradecanoic acid?

The InChIKey is BUPNZJMGEUTLTF-YSYMLXLISA-N. The full InChI is InChI=1S/C38H62O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-38(41)42-36(35-37(39)40)33-31-29-27-25-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,24,26,36H,3-4,6,8-10,12,14,17,20,23,25,27-35H2,1-2H3,(H,39,40)/b7-5-,13-11-,16-15-,19-18-,22-21-,26-24-.

What are the key properties of 3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetradecanoic acid?

3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetradecanoic acid has a molecular weight of 582.91 g/mol, XLogP of 11.55, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetradecanoic acid is sourced from PubChem (CID 134722450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).