14-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid

C41H70O4 — CID 134784615

About 14-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid

14-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid (PubChem CID 134784615) has the molecular formula C41H70O4 and a molecular weight of 627.01 g/mol. Its IUPAC name is 14-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid.

Molecular Properties

• Compound Name: 14-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid
• PubChem CID: 134784615
• Molecular Formula: C41H70O4
• Molecular Weight: 627.01 g/mol
• Exact Mass: 626.53
• IUPAC Name: 14-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCC)CCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C41H70O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-38-41(44)45-39(35-4-2)36-32-29-26-23-21-22-24-27-30-33-37-40(42)43/h5-6,8-9,11-12,14-15,17-18,39H,3-4,7,10,13,16,19-38H2,1-2H3,(H,42,43)/b6-5-,9-8-,12-11-,15-14-,18-17-
• InChIKey: ZLSQBOUYBZKJTA-AAQCHOMXSA-N
• XLogP: 12.95
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.01
LogP ≤ 5	12.95
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 14-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid?

The IUPAC name of 14-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid (CID 134784615) is 14-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid.

What is the SMILES notation for 14-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid?

The canonical SMILES for 14-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCC)CCCCCCCCCCCCC(=O)O.

What is the InChIKey of 14-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid?

The InChIKey is ZLSQBOUYBZKJTA-AAQCHOMXSA-N. The full InChI is InChI=1S/C41H70O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-38-41(44)45-39(35-4-2)36-32-29-26-23-21-22-24-27-30-33-37-40(42)43/h5-6,8-9,11-12,14-15,17-18,39H,3-4,7,10,13,16,19-38H2,1-2H3,(H,42,43)/b6-5-,9-8-,12-11-,15-14-,18-17-.

What are the key properties of 14-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid?

14-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid has a molecular weight of 627.01 g/mol, XLogP of 12.95, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid is sourced from PubChem (CID 134784615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).