7-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxytridecanoic acid

C37H64O4 — CID 138201478

About 7-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxytridecanoic acid

7-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxytridecanoic acid (PubChem CID 138201478) has the molecular formula C37H64O4 and a molecular weight of 572.92 g/mol. Its IUPAC name is 7-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxytridecanoic acid.

Molecular Properties

• Compound Name: 7-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxytridecanoic acid
• PubChem CID: 138201478
• Molecular Formula: C37H64O4
• Molecular Weight: 572.92 g/mol
• Exact Mass: 572.48
• IUPAC Name: 7-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxytridecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(CCCCCC)CCCCCC(=O)O
• InChI: InChI=1S/C37H64O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-34-37(40)41-35(31-27-8-6-4-2)32-28-26-29-33-36(38)39/h5,7,10-11,13-14,16-17,35H,3-4,6,8-9,12,15,18-34H2,1-2H3,(H,38,39)/b7-5-,11-10-,14-13-,17-16-
• InChIKey: LFVCTRRZNCHBLK-ZRENGBSJSA-N
• XLogP: 11.61
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 30
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.92
LogP ≤ 5	11.61
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 7-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxytridecanoic acid?

The IUPAC name of 7-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxytridecanoic acid (CID 138201478) is 7-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxytridecanoic acid.

What is the SMILES notation for 7-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxytridecanoic acid?

The canonical SMILES for 7-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxytridecanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(CCCCCC)CCCCCC(=O)O.

What is the InChIKey of 7-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxytridecanoic acid?

The InChIKey is LFVCTRRZNCHBLK-ZRENGBSJSA-N. The full InChI is InChI=1S/C37H64O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-34-37(40)41-35(31-27-8-6-4-2)32-28-26-29-33-36(38)39/h5,7,10-11,13-14,16-17,35H,3-4,6,8-9,12,15,18-34H2,1-2H3,(H,38,39)/b7-5-,11-10-,14-13-,17-16-.

What are the key properties of 7-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxytridecanoic acid?

7-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxytridecanoic acid has a molecular weight of 572.92 g/mol, XLogP of 11.61, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxytridecanoic acid is sourced from PubChem (CID 138201478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).