18-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid

C42H74O4 — CID 134785723

About 18-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid

18-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid (PubChem CID 134785723) has the molecular formula C42H74O4 and a molecular weight of 643.05 g/mol. Its IUPAC name is 18-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid.

Molecular Properties

• Compound Name: 18-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid
• PubChem CID: 134785723
• Molecular Formula: C42H74O4
• Molecular Weight: 643.05 g/mol
• Exact Mass: 642.56
• IUPAC Name: 18-[(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(CCCC)CCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C42H74O4/c1-3-5-7-8-9-10-11-12-13-14-15-20-23-26-29-32-35-39-42(45)46-40(36-6-4-2)37-33-30-27-24-21-18-16-17-19-22-25-28-31-34-38-41(43)44/h9-10,12-13,15,20,26,29,40H,3-8,11,14,16-19,21-25,27-28,30-39H2,1-2H3,(H,43,44)/b10-9-,13-12-,20-15-,29-26-
• InChIKey: ZVQCYQPSPHQTOT-NNSOOKDGSA-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 18-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid?

The IUPAC name of 18-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid (CID 134785723) is 18-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid.

What is the SMILES notation for 18-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid?

The canonical SMILES for 18-[(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(CCCC)CCCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of 18-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid?

The InChIKey is ZVQCYQPSPHQTOT-NNSOOKDGSA-N. The full InChI is InChI=1S/C42H74O4/c1-3-5-7-8-9-10-11-12-13-14-15-20-23-26-29-32-35-39-42(45)46-40(36-6-4-2)37-33-30-27-24-21-18-16-17-19-22-25-28-31-34-38-41(43)44/h9-10,12-13,15,20,26,29,40H,3-8,11,14,16-19,21-25,27-28,30-39H2,1-2H3,(H,43,44)/b10-9-,13-12-,20-15-,29-26-.

What are the key properties of 18-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid?

18-[(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 18-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid is sourced from PubChem (CID 134785723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).