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

C35H58O4 — CID 138225051

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

(10Z,13Z,16Z,19Z)-9-[(Z)-tridec-9-enoyl]oxydocosa-10,13,16,19-tetraenoic acid (PubChem CID 138225051) has the molecular formula C35H58O4 and a molecular weight of 542.85 g/mol. Its IUPAC name is (10Z,13Z,16Z,19Z)-9-[(Z)-tridec-9-enoyl]oxydocosa-10,13,16,19-tetraenoic acid.

Molecular Properties

• Compound Name: (10Z,13Z,16Z,19Z)-9-[(Z)-tridec-9-enoyl]oxydocosa-10,13,16,19-tetraenoic acid
• PubChem CID: 138225051
• Molecular Formula: C35H58O4
• Molecular Weight: 542.85 g/mol
• Exact Mass: 542.43
• IUPAC Name: (10Z,13Z,16Z,19Z)-9-[(Z)-tridec-9-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)CCCCCCC/C=C\CCC
• InChI: InChI=1S/C35H58O4/c1-3-5-7-9-11-13-15-16-18-21-25-29-33(30-26-22-20-23-27-31-34(36)37)39-35(38)32-28-24-19-17-14-12-10-8-6-4-2/h5,7-8,10-11,13,16,18,25,29,33H,3-4,6,9,12,14-15,17,19-24,26-28,30-32H2,1-2H3,(H,36,37)/b7-5-,10-8-,13-11-,18-16-,29-25-
• InChIKey: OBIHZXVZYKOOKL-VNSNINHDSA-N
• XLogP: 10.61
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 27
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.85
LogP ≤ 5	10.61
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)-tridec-9-enoyl]oxydocosa-10,13,16,19-tetraenoic acid?

The IUPAC name of (10Z,13Z,16Z,19Z)-9-[(Z)-tridec-9-enoyl]oxydocosa-10,13,16,19-tetraenoic acid (CID 138225051) is (10Z,13Z,16Z,19Z)-9-[(Z)-tridec-9-enoyl]oxydocosa-10,13,16,19-tetraenoic acid.

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

The canonical SMILES for (10Z,13Z,16Z,19Z)-9-[(Z)-tridec-9-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)CCCCCCC/C=C\CCC.

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

The InChIKey is OBIHZXVZYKOOKL-VNSNINHDSA-N. The full InChI is InChI=1S/C35H58O4/c1-3-5-7-9-11-13-15-16-18-21-25-29-33(30-26-22-20-23-27-31-34(36)37)39-35(38)32-28-24-19-17-14-12-10-8-6-4-2/h5,7-8,10-11,13,16,18,25,29,33H,3-4,6,9,12,14-15,17,19-24,26-28,30-32H2,1-2H3,(H,36,37)/b7-5-,10-8-,13-11-,18-16-,29-25-.

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

(10Z,13Z,16Z,19Z)-9-[(Z)-tridec-9-enoyl]oxydocosa-10,13,16,19-tetraenoic acid has a molecular weight of 542.85 g/mol, XLogP of 10.61, 27 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)-tridec-9-enoyl]oxydocosa-10,13,16,19-tetraenoic acid is sourced from PubChem (CID 138225051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).