2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid

C39H64O4 — CID 134769511

About 2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid

2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid (PubChem CID 134769511) has the molecular formula C39H64O4 and a molecular weight of 596.94 g/mol. Its IUPAC name is 2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid.

Molecular Properties

• Compound Name: 2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid
• PubChem CID: 134769511
• Molecular Formula: C39H64O4
• Molecular Weight: 596.94 g/mol
• Exact Mass: 596.48
• IUPAC Name: 2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C39H64O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38(40)43-37(39(41)42)35-33-31-29-27-25-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,26,28,37H,3-4,6,8-10,12,14-15,18,21,24-25,27,29-36H2,1-2H3,(H,41,42)/b7-5-,13-11-,17-16-,20-19-,23-22-,28-26-
• InChIKey: UBEWAMVTTMXXRC-JPWZZYHCSA-N
• XLogP: 11.94
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 30
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.94
LogP ≤ 5	11.94
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 2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid?

The IUPAC name of 2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid (CID 134769511) is 2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid.

What is the SMILES notation for 2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid?

The canonical SMILES for 2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CCCCCCCCCCCCC)C(=O)O.

What is the InChIKey of 2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid?

The InChIKey is UBEWAMVTTMXXRC-JPWZZYHCSA-N. The full InChI is InChI=1S/C39H64O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38(40)43-37(39(41)42)35-33-31-29-27-25-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,26,28,37H,3-4,6,8-10,12,14-15,18,21,24-25,27,29-36H2,1-2H3,(H,41,42)/b7-5-,13-11-,17-16-,20-19-,23-22-,28-26-.

What are the key properties of 2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid?

2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid has a molecular weight of 596.94 g/mol, XLogP of 11.94, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid is sourced from PubChem (CID 134769511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).