(10Z,13Z,16Z,19Z)-9-[(Z)-henicos-11-enoyl]oxydocosa-10,13,16,19-tetraenoic acid

C43H74O4 — CID 138248754

About (10Z,13Z,16Z,19Z)-9-[(Z)-henicos-11-enoyl]oxydocosa-10,13,16,19-tetraenoic acid

(10Z,13Z,16Z,19Z)-9-[(Z)-henicos-11-enoyl]oxydocosa-10,13,16,19-tetraenoic acid (PubChem CID 138248754) has the molecular formula C43H74O4 and a molecular weight of 655.06 g/mol. Its IUPAC name is (10Z,13Z,16Z,19Z)-9-[(Z)-henicos-11-enoyl]oxydocosa-10,13,16,19-tetraenoic acid.

Molecular Properties

• Compound Name: (10Z,13Z,16Z,19Z)-9-[(Z)-henicos-11-enoyl]oxydocosa-10,13,16,19-tetraenoic acid
• PubChem CID: 138248754
• Molecular Formula: C43H74O4
• Molecular Weight: 655.06 g/mol
• Exact Mass: 654.56
• IUPAC Name: (10Z,13Z,16Z,19Z)-9-[(Z)-henicos-11-enoyl]oxydocosa-10,13,16,19-tetraenoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C(CCCCCCCC(=O)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C43H74O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-32-36-40-43(46)47-41(38-34-30-28-31-35-39-42(44)45)37-33-29-26-24-22-14-12-10-8-6-4-2/h6,8,12,14,17-18,24,26,33,37,41H,3-5,7,9-11,13,15-16,19-23,25,27-32,34-36,38-40H2,1-2H3,(H,44,45)/b8-6-,14-12-,18-17-,26-24-,37-33-
• InChIKey: QWZUUZOCYXGDBT-KVFZWAKHSA-N
• XLogP: 13.73
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 35
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.06
LogP ≤ 5	13.73
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,19Z)-9-[(Z)-henicos-11-enoyl]oxydocosa-10,13,16,19-tetraenoic acid?

The IUPAC name of (10Z,13Z,16Z,19Z)-9-[(Z)-henicos-11-enoyl]oxydocosa-10,13,16,19-tetraenoic acid (CID 138248754) is (10Z,13Z,16Z,19Z)-9-[(Z)-henicos-11-enoyl]oxydocosa-10,13,16,19-tetraenoic acid.

What is the SMILES notation for (10Z,13Z,16Z,19Z)-9-[(Z)-henicos-11-enoyl]oxydocosa-10,13,16,19-tetraenoic acid?

The canonical SMILES for (10Z,13Z,16Z,19Z)-9-[(Z)-henicos-11-enoyl]oxydocosa-10,13,16,19-tetraenoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C(CCCCCCCC(=O)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of (10Z,13Z,16Z,19Z)-9-[(Z)-henicos-11-enoyl]oxydocosa-10,13,16,19-tetraenoic acid?

The InChIKey is QWZUUZOCYXGDBT-KVFZWAKHSA-N. The full InChI is InChI=1S/C43H74O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-32-36-40-43(46)47-41(38-34-30-28-31-35-39-42(44)45)37-33-29-26-24-22-14-12-10-8-6-4-2/h6,8,12,14,17-18,24,26,33,37,41H,3-5,7,9-11,13,15-16,19-23,25,27-32,34-36,38-40H2,1-2H3,(H,44,45)/b8-6-,14-12-,18-17-,26-24-,37-33-.

What are the key properties of (10Z,13Z,16Z,19Z)-9-[(Z)-henicos-11-enoyl]oxydocosa-10,13,16,19-tetraenoic acid?

(10Z,13Z,16Z,19Z)-9-[(Z)-henicos-11-enoyl]oxydocosa-10,13,16,19-tetraenoic acid has a molecular weight of 655.06 g/mol, XLogP of 13.73, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10Z,13Z,16Z,19Z)-9-[(Z)-henicos-11-enoyl]oxydocosa-10,13,16,19-tetraenoic acid is sourced from PubChem (CID 138248754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).