7-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxytridecanoic acid

C39H68O4 — CID 138222976

About 7-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxytridecanoic acid

7-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxytridecanoic acid (PubChem CID 138222976) has the molecular formula C39H68O4 and a molecular weight of 600.97 g/mol. Its IUPAC name is 7-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxytridecanoic acid.

Molecular Properties

• Compound Name: 7-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxytridecanoic acid
• PubChem CID: 138222976
• Molecular Formula: C39H68O4
• Molecular Weight: 600.97 g/mol
• Exact Mass: 600.51
• IUPAC Name: 7-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxytridecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCC(=O)O
• InChI: InChI=1S/C39H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32-36-39(42)43-37(33-29-8-6-4-2)34-30-28-31-35-38(40)41/h5,7,10-11,13-14,16-17,37H,3-4,6,8-9,12,15,18-36H2,1-2H3,(H,40,41)/b7-5-,11-10-,14-13-,17-16-
• InChIKey: NUWUNXOXNUSRIG-ZRENGBSJSA-N
• XLogP: 12.39
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 32
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.97
LogP ≤ 5	12.39
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 7-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxytridecanoic acid?

The IUPAC name of 7-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxytridecanoic acid (CID 138222976) is 7-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxytridecanoic acid.

What is the SMILES notation for 7-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxytridecanoic acid?

The canonical SMILES for 7-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxytridecanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCC(=O)O.

What is the InChIKey of 7-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxytridecanoic acid?

The InChIKey is NUWUNXOXNUSRIG-ZRENGBSJSA-N. The full InChI is InChI=1S/C39H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32-36-39(42)43-37(33-29-8-6-4-2)34-30-28-31-35-38(40)41/h5,7,10-11,13-14,16-17,37H,3-4,6,8-9,12,15,18-36H2,1-2H3,(H,40,41)/b7-5-,11-10-,14-13-,17-16-.

What are the key properties of 7-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxytridecanoic acid?

7-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxytridecanoic acid has a molecular weight of 600.97 g/mol, XLogP of 12.39, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxytridecanoic acid is sourced from PubChem (CID 138222976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).