14-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid

C42H74O4 — CID 134719689

About 14-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid

14-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid (PubChem CID 134719689) has the molecular formula C42H74O4 and a molecular weight of 643.05 g/mol. Its IUPAC name is 14-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid.

Molecular Properties

• Compound Name: 14-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid
• PubChem CID: 134719689
• Molecular Formula: C42H74O4
• Molecular Weight: 643.05 g/mol
• Exact Mass: 642.56
• IUPAC Name: 14-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CCCCCCCCCC)CCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C42H74O4/c1-3-5-7-9-11-13-14-15-16-17-18-23-27-31-35-39-42(45)46-40(36-32-28-24-12-10-8-6-4-2)37-33-29-25-21-19-20-22-26-30-34-38-41(43)44/h5,7,11,13,15-16,18,23,40H,3-4,6,8-10,12,14,17,19-22,24-39H2,1-2H3,(H,43,44)/b7-5-,13-11-,16-15-,23-18-
• InChIKey: AVQDVAQSFJPGML-HHHYNGKRSA-N
• XLogP: 13.56
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 35
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.05
LogP ≤ 5	13.56
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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid?

The IUPAC name of 14-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid (CID 134719689) is 14-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid.

What is the SMILES notation for 14-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid?

The canonical SMILES for 14-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CCCCCCCCCC)CCCCCCCCCCCCC(=O)O.

What is the InChIKey of 14-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid?

The InChIKey is AVQDVAQSFJPGML-HHHYNGKRSA-N. The full InChI is InChI=1S/C42H74O4/c1-3-5-7-9-11-13-14-15-16-17-18-23-27-31-35-39-42(45)46-40(36-32-28-24-12-10-8-6-4-2)37-33-29-25-21-19-20-22-26-30-34-38-41(43)44/h5,7,11,13,15-16,18,23,40H,3-4,6,8-10,12,14,17,19-22,24-39H2,1-2H3,(H,43,44)/b7-5-,13-11-,16-15-,23-18-.

What are the key properties of 14-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid?

14-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid has a molecular weight of 643.05 g/mol, XLogP of 13.56, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid is sourced from PubChem (CID 134719689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).