7-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid

C42H74O4 — CID 134729323

About 7-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid

7-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid (PubChem CID 134729323) has the molecular formula C42H74O4 and a molecular weight of 643.05 g/mol. Its IUPAC name is 7-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid.

Molecular Properties

• Compound Name: 7-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid
• PubChem CID: 134729323
• Molecular Formula: C42H74O4
• Molecular Weight: 643.05 g/mol
• Exact Mass: 642.56
• IUPAC Name: 7-[(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(CCCCCCCCCCCCCCCCC)CCCCCC(=O)O
• InChI: InChI=1S/C42H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36-40(37-33-31-34-38-41(43)44)46-42(45)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,40H,3-5,7,9-11,13,15-17,19,21-23,25,27-39H2,1-2H3,(H,43,44)/b8-6-,14-12-,20-18-,26-24-
• InChIKey: FFRZOXRXBZTHGH-QLXZSTJSSA-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 7-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid?

The IUPAC name of 7-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid (CID 134729323) is 7-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid.

What is the SMILES notation for 7-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid?

The canonical SMILES for 7-[(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(CCCCCCCCCCCCCCCCC)CCCCCC(=O)O.

What is the InChIKey of 7-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid?

The InChIKey is FFRZOXRXBZTHGH-QLXZSTJSSA-N. The full InChI is InChI=1S/C42H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36-40(37-33-31-34-38-41(43)44)46-42(45)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,40H,3-5,7,9-11,13,15-17,19,21-23,25,27-39H2,1-2H3,(H,43,44)/b8-6-,14-12-,20-18-,26-24-.

What are the key properties of 7-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid?

7-[(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 7-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid is sourced from PubChem (CID 134729323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).