8-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid

C42H74O4 — CID 134742315

About 8-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid

8-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid (PubChem CID 134742315) has the molecular formula C42H74O4 and a molecular weight of 643.05 g/mol. Its IUPAC name is 8-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid.

Molecular Properties

• Compound Name: 8-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid
• PubChem CID: 134742315
• Molecular Formula: C42H74O4
• Molecular Weight: 643.05 g/mol
• Exact Mass: 642.56
• IUPAC Name: 8-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CCCCCCCCCCCCCC)CCCCCCC(=O)O
• InChI: InChI=1S/C42H74O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-35-39-42(45)46-40(37-33-30-31-34-38-41(43)44)36-32-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,25,27,40H,3-10,12,14-16,19,22-24,26,28-39H2,1-2H3,(H,43,44)/b13-11-,18-17-,21-20-,27-25-
• InChIKey: JTMNHTVERMEIMJ-BGKPXYFZSA-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 8-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid?

The IUPAC name of 8-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid (CID 134742315) is 8-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid.

What is the SMILES notation for 8-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid?

The canonical SMILES for 8-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CCCCCCCCCCCCCC)CCCCCCC(=O)O.

What is the InChIKey of 8-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid?

The InChIKey is JTMNHTVERMEIMJ-BGKPXYFZSA-N. The full InChI is InChI=1S/C42H74O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-35-39-42(45)46-40(37-33-30-31-34-38-41(43)44)36-32-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,25,27,40H,3-10,12,14-16,19,22-24,26,28-39H2,1-2H3,(H,43,44)/b13-11-,18-17-,21-20-,27-25-.

What are the key properties of 8-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid?

8-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic 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 8-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid is sourced from PubChem (CID 134742315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).