(10Z,13Z,16Z)-9-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxydocosa-10,13,16-trienoic acid

C42H66O4 — CID 138198611

About (10Z,13Z,16Z)-9-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxydocosa-10,13,16-trienoic acid

(10Z,13Z,16Z)-9-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxydocosa-10,13,16-trienoic acid (PubChem CID 138198611) has the molecular formula C42H66O4 and a molecular weight of 634.99 g/mol. Its IUPAC name is (10Z,13Z,16Z)-9-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxydocosa-10,13,16-trienoic acid.

Molecular Properties

• Compound Name: (10Z,13Z,16Z)-9-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxydocosa-10,13,16-trienoic acid
• PubChem CID: 138198611
• Molecular Formula: C42H66O4
• Molecular Weight: 634.99 g/mol
• Exact Mass: 634.50
• IUPAC Name: (10Z,13Z,16Z)-9-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxydocosa-10,13,16-trienoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(/C=C\C/C=C\C/C=C\CCCCC)CCCCCCCC(=O)O
• InChI: InChI=1S/C42H66O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-31-35-39-42(45)46-40(37-33-29-27-30-34-38-41(43)44)36-32-28-25-23-21-14-12-10-8-6-4-2/h5,7,11-14,16-17,19-20,23-26,32,36,40H,3-4,6,8-10,15,18,21-22,27-31,33-35,37-39H2,1-2H3,(H,43,44)/b7-5-,13-11-,14-12-,17-16-,20-19-,25-23-,26-24-,36-32-
• InChIKey: KXBIMSDCYDJHJE-SHERHICVSA-N
• XLogP: 12.66
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 31
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.99
LogP ≤ 5	12.66
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 (10Z,13Z,16Z)-9-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxydocosa-10,13,16-trienoic acid?

The IUPAC name of (10Z,13Z,16Z)-9-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxydocosa-10,13,16-trienoic acid (CID 138198611) is (10Z,13Z,16Z)-9-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxydocosa-10,13,16-trienoic acid.

What is the SMILES notation for (10Z,13Z,16Z)-9-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxydocosa-10,13,16-trienoic acid?

The canonical SMILES for (10Z,13Z,16Z)-9-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxydocosa-10,13,16-trienoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(/C=C\C/C=C\C/C=C\CCCCC)CCCCCCCC(=O)O.

What is the InChIKey of (10Z,13Z,16Z)-9-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxydocosa-10,13,16-trienoic acid?

The InChIKey is KXBIMSDCYDJHJE-SHERHICVSA-N. The full InChI is InChI=1S/C42H66O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-31-35-39-42(45)46-40(37-33-29-27-30-34-38-41(43)44)36-32-28-25-23-21-14-12-10-8-6-4-2/h5,7,11-14,16-17,19-20,23-26,32,36,40H,3-4,6,8-10,15,18,21-22,27-31,33-35,37-39H2,1-2H3,(H,43,44)/b7-5-,13-11-,14-12-,17-16-,20-19-,25-23-,26-24-,36-32-.

What are the key properties of (10Z,13Z,16Z)-9-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxydocosa-10,13,16-trienoic acid?

(10Z,13Z,16Z)-9-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxydocosa-10,13,16-trienoic acid has a molecular weight of 634.99 g/mol, XLogP of 12.66, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10Z,13Z,16Z)-9-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxydocosa-10,13,16-trienoic acid is sourced from PubChem (CID 138198611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).