10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetracosanoic acid

C48H88O4 — CID 134766345

About 10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetracosanoic acid

10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetracosanoic acid (PubChem CID 134766345) has the molecular formula C48H88O4 and a molecular weight of 729.23 g/mol. Its IUPAC name is 10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetracosanoic acid.

Molecular Properties

• Compound Name: 10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetracosanoic acid
• PubChem CID: 134766345
• Molecular Formula: C48H88O4
• Molecular Weight: 729.23 g/mol
• Exact Mass: 728.67
• IUPAC Name: 10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetracosanoic acid
• SMILES: CCCCC/C=C\C/C=C\CCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CCCCCCCCC(=O)O
• InChI: InChI=1S/C48H88O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-37-41-45-48(51)52-46(43-39-35-32-33-36-40-44-47(49)50)42-38-34-30-28-26-16-14-12-10-8-6-4-2/h11,13,17-18,23-24,46H,3-10,12,14-16,19-22,25-45H2,1-2H3,(H,49,50)/b13-11-,18-17-,24-23-
• InChIKey: SEXFEGHJVNYXHB-YVZIRDRWSA-N
• XLogP: 16.12
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 42
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.23
LogP ≤ 5	16.12
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 10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetracosanoic acid?

The IUPAC name of 10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetracosanoic acid (CID 134766345) is 10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetracosanoic acid.

What is the SMILES notation for 10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetracosanoic acid?

The canonical SMILES for 10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetracosanoic acid is CCCCC/C=C\C/C=C\CCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CCCCCCCCC(=O)O.

What is the InChIKey of 10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetracosanoic acid?

The InChIKey is SEXFEGHJVNYXHB-YVZIRDRWSA-N. The full InChI is InChI=1S/C48H88O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-37-41-45-48(51)52-46(43-39-35-32-33-36-40-44-47(49)50)42-38-34-30-28-26-16-14-12-10-8-6-4-2/h11,13,17-18,23-24,46H,3-10,12,14-16,19-22,25-45H2,1-2H3,(H,49,50)/b13-11-,18-17-,24-23-.

What are the key properties of 10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetracosanoic acid?

10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetracosanoic acid has a molecular weight of 729.23 g/mol, XLogP of 16.12, 42 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetracosanoic acid is sourced from PubChem (CID 134766345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).