5-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetracosanoic acid

C42H76O4 — CID 134748811

About 5-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetracosanoic acid

5-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetracosanoic acid (PubChem CID 134748811) has the molecular formula C42H76O4 and a molecular weight of 645.07 g/mol. Its IUPAC name is 5-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetracosanoic acid.

Molecular Properties

• Compound Name: 5-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetracosanoic acid
• PubChem CID: 134748811
• Molecular Formula: C42H76O4
• Molecular Weight: 645.07 g/mol
• Exact Mass: 644.57
• IUPAC Name: 5-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetracosanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCC)CCCC(=O)O
• InChI: InChI=1S/C42H76O4/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-36-40(37-35-38-41(43)44)46-42(45)39-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,40H,3-5,7,9-11,13,15-17,19-20,22-39H2,1-2H3,(H,43,44)/b8-6-,14-12-,21-18-
• InChIKey: MBDOYXLFKRLYPB-QYKSGGSCSA-N
• XLogP: 13.78
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 36
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.07
LogP ≤ 5	13.78
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 5-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetracosanoic acid?

The IUPAC name of 5-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetracosanoic acid (CID 134748811) is 5-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetracosanoic acid.

What is the SMILES notation for 5-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetracosanoic acid?

The canonical SMILES for 5-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetracosanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCC)CCCC(=O)O.

What is the InChIKey of 5-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetracosanoic acid?

The InChIKey is MBDOYXLFKRLYPB-QYKSGGSCSA-N. The full InChI is InChI=1S/C42H76O4/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-36-40(37-35-38-41(43)44)46-42(45)39-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,40H,3-5,7,9-11,13,15-17,19-20,22-39H2,1-2H3,(H,43,44)/b8-6-,14-12-,21-18-.

What are the key properties of 5-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetracosanoic acid?

5-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetracosanoic acid has a molecular weight of 645.07 g/mol, XLogP of 13.78, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetracosanoic acid is sourced from PubChem (CID 134748811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).