(14Z,17Z,20Z,23Z)-9-[(Z)-tridec-9-enoyl]oxyhexacosa-14,17,20,23-tetraenoic acid

C39H66O4 — CID 138251229

About (14Z,17Z,20Z,23Z)-9-[(Z)-tridec-9-enoyl]oxyhexacosa-14,17,20,23-tetraenoic acid

(14Z,17Z,20Z,23Z)-9-[(Z)-tridec-9-enoyl]oxyhexacosa-14,17,20,23-tetraenoic acid (PubChem CID 138251229) has the molecular formula C39H66O4 and a molecular weight of 598.95 g/mol. Its IUPAC name is (14Z,17Z,20Z,23Z)-9-[(Z)-tridec-9-enoyl]oxyhexacosa-14,17,20,23-tetraenoic acid.

Molecular Properties

• Compound Name: (14Z,17Z,20Z,23Z)-9-[(Z)-tridec-9-enoyl]oxyhexacosa-14,17,20,23-tetraenoic acid
• PubChem CID: 138251229
• Molecular Formula: C39H66O4
• Molecular Weight: 598.95 g/mol
• Exact Mass: 598.50
• IUPAC Name: (14Z,17Z,20Z,23Z)-9-[(Z)-tridec-9-enoyl]oxyhexacosa-14,17,20,23-tetraenoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\CCC
• InChI: InChI=1S/C39H66O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-25-29-33-37(34-30-26-24-27-31-35-38(40)41)43-39(42)36-32-28-23-21-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,19-20,37H,3-4,6,9,12,14-15,18,21-36H2,1-2H3,(H,40,41)/b7-5-,10-8-,13-11-,17-16-,20-19-
• InChIKey: RELVXFZJCUCJLP-VEXKFZTGSA-N
• XLogP: 12.17
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 31
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.95
LogP ≤ 5	12.17
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 (14Z,17Z,20Z,23Z)-9-[(Z)-tridec-9-enoyl]oxyhexacosa-14,17,20,23-tetraenoic acid?

The IUPAC name of (14Z,17Z,20Z,23Z)-9-[(Z)-tridec-9-enoyl]oxyhexacosa-14,17,20,23-tetraenoic acid (CID 138251229) is (14Z,17Z,20Z,23Z)-9-[(Z)-tridec-9-enoyl]oxyhexacosa-14,17,20,23-tetraenoic acid.

What is the SMILES notation for (14Z,17Z,20Z,23Z)-9-[(Z)-tridec-9-enoyl]oxyhexacosa-14,17,20,23-tetraenoic acid?

The canonical SMILES for (14Z,17Z,20Z,23Z)-9-[(Z)-tridec-9-enoyl]oxyhexacosa-14,17,20,23-tetraenoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\CCC.

What is the InChIKey of (14Z,17Z,20Z,23Z)-9-[(Z)-tridec-9-enoyl]oxyhexacosa-14,17,20,23-tetraenoic acid?

The InChIKey is RELVXFZJCUCJLP-VEXKFZTGSA-N. The full InChI is InChI=1S/C39H66O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-25-29-33-37(34-30-26-24-27-31-35-38(40)41)43-39(42)36-32-28-23-21-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,19-20,37H,3-4,6,9,12,14-15,18,21-36H2,1-2H3,(H,40,41)/b7-5-,10-8-,13-11-,17-16-,20-19-.

What are the key properties of (14Z,17Z,20Z,23Z)-9-[(Z)-tridec-9-enoyl]oxyhexacosa-14,17,20,23-tetraenoic acid?

(14Z,17Z,20Z,23Z)-9-[(Z)-tridec-9-enoyl]oxyhexacosa-14,17,20,23-tetraenoic acid has a molecular weight of 598.95 g/mol, XLogP of 12.17, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (14Z,17Z,20Z,23Z)-9-[(Z)-tridec-9-enoyl]oxyhexacosa-14,17,20,23-tetraenoic acid is sourced from PubChem (CID 138251229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).